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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_2_HuR_new-00e77c7c/inputs/seq.fa: 1 curr_seq: _GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUUUCUAGUGUCAGCAAUAAACUUCUUGGAUUUGUUUUGUUUUCUCAUCUUUACAUGA 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -246.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150857 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -308.436353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.436353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.436353 (E_RNA) where: Base-Base interactions energy: -125.881 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.134 local terms energy: -182.421493 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -286.812786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.812786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.812786 (E_RNA) where: Base-Base interactions energy: -98.365 where: short stacking energy: -98.365 Base-Backbone interact. energy: -0.085 local terms energy: -188.362768 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -31.187 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -275.602100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.602100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.602100 (E_RNA) where: Base-Base interactions energy: -114.396 where: short stacking energy: -92.945 Base-Backbone interact. energy: -2.491 local terms energy: -158.714764 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -263.125282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.125282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.125282 (E_RNA) where: Base-Base interactions energy: -94.296 where: short stacking energy: -94.296 Base-Backbone interact. energy: -0.047 local terms energy: -168.782055 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -21.662 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -247.127477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.127477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.127477 (E_RNA) where: Base-Base interactions energy: -7.250 where: short stacking energy: -7.250 Base-Backbone interact. energy: -0.000 local terms energy: -239.877047 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -27.277 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -247.484100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.484100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.484100 (E_RNA) where: Base-Base interactions energy: -7.251 where: short stacking energy: -7.251 Base-Backbone interact. energy: -0.000 local terms energy: -240.232749 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -27.277 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -246.701392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.701392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.701392 (E_RNA) where: Base-Base interactions energy: -6.824 where: short stacking energy: -6.824 Base-Backbone interact. energy: -0.000 local terms energy: -239.877047 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -27.277 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -246.604350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.604350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.604350 (E_RNA) where: Base-Base interactions energy: -6.825 where: short stacking energy: -6.825 Base-Backbone interact. energy: -0.000 local terms energy: -239.779765 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -27.142 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -245.708394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.708394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.708394 (E_RNA) where: Base-Base interactions energy: -4.920 where: short stacking energy: -4.920 Base-Backbone interact. energy: -0.000 local terms energy: -240.788476 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -27.338 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: 2 Temperature: 1.350000 Total energy: -245.707762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.707762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.707762 (E_RNA) where: Base-Base interactions energy: -4.919 where: short stacking energy: -4.919 Base-Backbone interact. energy: -0.000 local terms energy: -240.788476 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -324.702967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702967 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -117.883 Base-Backbone interact. energy: -0.282 local terms energy: -173.352995 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -378.697535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.697535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.697535 (E_RNA) where: Base-Base interactions energy: -207.002 where: short stacking energy: -115.948 Base-Backbone interact. energy: -0.084 local terms energy: -171.611369 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -331.544363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.544363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.544363 (E_RNA) where: Base-Base interactions energy: -157.984 where: short stacking energy: -116.052 Base-Backbone interact. energy: 3.080 local terms energy: -176.639870 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -273.160770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.160770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.160770 (E_RNA) where: Base-Base interactions energy: -126.040 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.708 local terms energy: -146.412303 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -265.368723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.368723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.368723 (E_RNA) where: Base-Base interactions energy: -115.554 where: short stacking energy: -74.112 Base-Backbone interact. energy: -0.608 local terms energy: -149.206855 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -245.619648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.619648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.619648 (E_RNA) where: Base-Base interactions energy: -99.720 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.276 local terms energy: -145.622850 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -208.037628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.037628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.037628 (E_RNA) where: Base-Base interactions energy: -92.037 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.416 local terms energy: -115.585114 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -260.253809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.253809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.253809 (E_RNA) where: Base-Base interactions energy: -132.097 where: short stacking energy: -59.447 Base-Backbone interact. energy: 1.293 local terms energy: -129.450549 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -19.154 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -188.274495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.274495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.274495 (E_RNA) where: Base-Base interactions energy: -71.435 where: short stacking energy: -63.967 Base-Backbone interact. energy: 0.779 local terms energy: -117.618369 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -168.662483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.662483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.662483 (E_RNA) where: Base-Base interactions energy: -47.195 where: short stacking energy: -36.965 Base-Backbone interact. energy: 0.394 local terms energy: -121.861671 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: 7.563 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: 4 Temperature: 0.900000 Total energy: -450.808986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.808986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.808986 (E_RNA) where: Base-Base interactions energy: -264.054 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.212 local terms energy: -186.543164 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -373.655422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.655422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.655422 (E_RNA) where: Base-Base interactions energy: -183.021 where: short stacking energy: -123.497 Base-Backbone interact. energy: -0.707 local terms energy: -189.926925 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -21.360 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -360.287360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.287360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.287360 (E_RNA) where: Base-Base interactions energy: -196.900 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.885 local terms energy: -162.502801 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -21.910 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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -311.911438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.911438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.911438 (E_RNA) where: Base-Base interactions energy: -150.396 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.495 local terms energy: -161.019936 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -271.397525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.397525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.397525 (E_RNA) where: Base-Base interactions energy: -129.052 where: short stacking energy: -72.505 Base-Backbone interact. energy: -1.321 local terms energy: -141.024680 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -9.661 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -221.993151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.993151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.993151 (E_RNA) where: Base-Base interactions energy: -84.642 where: short stacking energy: -77.032 Base-Backbone interact. energy: -0.632 local terms energy: -136.718704 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -296.255596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.255596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.255596 (E_RNA) where: Base-Base interactions energy: -150.632 where: short stacking energy: -78.220 Base-Backbone interact. energy: -2.198 local terms energy: -143.425989 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -194.873181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.873181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.873181 (E_RNA) where: Base-Base interactions energy: -58.153 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.180 local terms energy: -136.540692 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -27.016 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -184.326406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.326406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.326406 (E_RNA) where: Base-Base interactions energy: -71.091 where: short stacking energy: -55.614 Base-Backbone interact. energy: -0.494 local terms energy: -112.741303 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: 10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -176.116313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.116313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.116313 (E_RNA) where: Base-Base interactions energy: -63.546 where: short stacking energy: -46.072 Base-Backbone interact. energy: 0.944 local terms energy: -113.515025 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -469.250899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.250899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.250899 (E_RNA) where: Base-Base interactions energy: -282.210 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.508 local terms energy: -186.532823 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -39.778 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -451.009282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.009282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.009282 (E_RNA) where: Base-Base interactions energy: -275.658 where: short stacking energy: -138.578 Base-Backbone interact. energy: 1.231 local terms energy: -176.581600 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -373.870002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.870002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.870002 (E_RNA) where: Base-Base interactions energy: -210.713 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.626 local terms energy: -162.530957 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -27.712 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -327.329799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.329799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329799 (E_RNA) where: Base-Base interactions energy: -165.315 where: short stacking energy: -105.515 Base-Backbone interact. energy: -0.187 local terms energy: -161.828300 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -19.139 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: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -235.444379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.444379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.444379 (E_RNA) where: Base-Base interactions energy: -113.115 where: short stacking energy: -71.685 Base-Backbone interact. energy: 1.378 local terms energy: -123.707375 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -374.156220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.156220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.156220 (E_RNA) where: Base-Base interactions energy: -210.684 where: short stacking energy: -106.668 Base-Backbone interact. energy: -1.284 local terms energy: -162.188632 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -28.610 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -278.621990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.621990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.621990 (E_RNA) where: Base-Base interactions energy: -134.571 where: short stacking energy: -81.812 Base-Backbone interact. energy: 0.692 local terms energy: -144.743102 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -194.706741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.706741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.706741 (E_RNA) where: Base-Base interactions energy: -75.895 where: short stacking energy: -70.083 Base-Backbone interact. energy: -1.427 local terms energy: -117.384219 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -12.032 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -190.264184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.264184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.264184 (E_RNA) where: Base-Base interactions energy: -70.179 where: short stacking energy: -31.454 Base-Backbone interact. energy: -1.310 local terms energy: -118.774796 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -20.443 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -177.062151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.062151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.062151 (E_RNA) where: Base-Base interactions energy: -47.967 where: short stacking energy: -32.825 Base-Backbone interact. energy: -1.186 local terms energy: -127.909187 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: 3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -457.283888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.283888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.283888 (E_RNA) where: Base-Base interactions energy: -269.527 where: short stacking energy: -124.842 Base-Backbone interact. energy: -1.876 local terms energy: -185.881033 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -454.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.620568 (E_RNA) where: Base-Base interactions energy: -273.550 where: short stacking energy: -123.082 Base-Backbone interact. energy: -0.258 local terms energy: -180.812307 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -31.836 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: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -405.781202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.781202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.781202 (E_RNA) where: Base-Base interactions energy: -245.698 where: short stacking energy: -127.502 Base-Backbone interact. energy: 0.202 local terms energy: -160.285276 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -335.892211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892211 (E_RNA) where: Base-Base interactions energy: -174.330 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.738 local terms energy: -160.823737 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -413.389740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.389740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.389740 (E_RNA) where: Base-Base interactions energy: -232.273 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.379 local terms energy: -180.737103 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -237.375475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.375475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375475 (E_RNA) where: Base-Base interactions energy: -98.258 where: short stacking energy: -75.925 Base-Backbone interact. energy: 0.676 local terms energy: -139.793149 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -225.012875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.012875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012875 (E_RNA) where: Base-Base interactions energy: -96.728 where: short stacking energy: -70.763 Base-Backbone interact. energy: -0.544 local terms energy: -127.741320 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -183.667891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.667891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.667891 (E_RNA) where: Base-Base interactions energy: -64.562 where: short stacking energy: -53.092 Base-Backbone interact. energy: -1.604 local terms energy: -117.501915 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -172.067987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.067987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.067987 (E_RNA) where: Base-Base interactions energy: -44.375 where: short stacking energy: -40.821 Base-Backbone interact. energy: 1.627 local terms energy: -129.319755 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: 2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -164.301726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.301726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.301726 (E_RNA) where: Base-Base interactions energy: -54.001 where: short stacking energy: -44.009 Base-Backbone interact. energy: -0.564 local terms energy: -109.736570 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: 4.141 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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -482.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621425 (E_RNA) where: Base-Base interactions energy: -299.967 where: short stacking energy: -136.041 Base-Backbone interact. energy: -1.367 local terms energy: -181.287813 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -485.931039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.931039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.931039 (E_RNA) where: Base-Base interactions energy: -291.383 where: short stacking energy: -121.200 Base-Backbone interact. energy: -0.429 local terms energy: -194.118994 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -387.316028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.316028 (E_RNA) where: Base-Base interactions energy: -228.257 where: short stacking energy: -118.697 Base-Backbone interact. energy: -1.142 local terms energy: -157.917062 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -15.639 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -484.084395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.084395 (E_RNA) where: Base-Base interactions energy: -291.479 where: short stacking energy: -140.570 Base-Backbone interact. energy: -1.930 local terms energy: -190.675223 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -42.526 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -323.470559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.470559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.470559 (E_RNA) where: Base-Base interactions energy: -164.589 where: short stacking energy: -93.164 Base-Backbone interact. energy: 2.007 local terms energy: -160.888349 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -226.409785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.409785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.409785 (E_RNA) where: Base-Base interactions energy: -79.151 where: short stacking energy: -49.640 Base-Backbone interact. energy: 0.834 local terms energy: -148.092256 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -18.607 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -199.610107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.610107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.610107 (E_RNA) where: Base-Base interactions energy: -80.660 where: short stacking energy: -80.356 Base-Backbone interact. energy: -1.022 local terms energy: -117.928139 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -20.670 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -216.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.600057 (E_RNA) where: Base-Base interactions energy: -90.086 where: short stacking energy: -73.040 Base-Backbone interact. energy: -0.266 local terms energy: -126.247835 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -201.434507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.434507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.434507 (E_RNA) where: Base-Base interactions energy: -65.291 where: short stacking energy: -41.233 Base-Backbone interact. energy: -1.210 local terms energy: -134.933645 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -165.340046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.340046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.340046 (E_RNA) where: Base-Base interactions energy: -55.120 where: short stacking energy: -42.130 Base-Backbone interact. energy: -0.737 local terms energy: -109.482708 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: 9.766 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: 8 Temperature: 0.900000 Total energy: -508.336037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.336037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.336037 (E_RNA) where: Base-Base interactions energy: -314.198 where: short stacking energy: -130.582 Base-Backbone interact. energy: -1.920 local terms energy: -192.218292 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -31.789 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -459.573697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.573697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.573697 (E_RNA) where: Base-Base interactions energy: -277.791 where: short stacking energy: -128.659 Base-Backbone interact. energy: 0.022 local terms energy: -181.804943 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -29.450 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -502.706672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.706672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706672 (E_RNA) where: Base-Base interactions energy: -321.176 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.788 local terms energy: -180.743289 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -342.536352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.536352 (E_RNA) where: Base-Base interactions energy: -185.816 where: short stacking energy: -96.728 Base-Backbone interact. energy: 2.347 local terms energy: -159.066973 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -353.571887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.571887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.571887 (E_RNA) where: Base-Base interactions energy: -195.260 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.101 local terms energy: -158.210732 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -235.407862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.407862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.407862 (E_RNA) where: Base-Base interactions energy: -118.017 where: short stacking energy: -75.111 Base-Backbone interact. energy: 1.140 local terms energy: -118.530543 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -213.602581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.602581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.602581 (E_RNA) where: Base-Base interactions energy: -76.551 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.092 local terms energy: -136.959311 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -221.103901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.103901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.103901 (E_RNA) where: Base-Base interactions energy: -96.166 where: short stacking energy: -80.509 Base-Backbone interact. energy: 1.349 local terms energy: -126.286478 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -9.789 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -180.589205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.589205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.589205 (E_RNA) where: Base-Base interactions energy: -62.028 where: short stacking energy: -59.109 Base-Backbone interact. energy: 3.602 local terms energy: -122.162993 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -161.319105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.319105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.319105 (E_RNA) where: Base-Base interactions energy: -56.966 where: short stacking energy: -39.473 Base-Backbone interact. energy: -1.214 local terms energy: -103.139094 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: 9.296 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -515.145531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.145531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145531 (E_RNA) where: Base-Base interactions energy: -330.792 where: short stacking energy: -128.462 Base-Backbone interact. energy: -2.157 local terms energy: -182.197037 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -507.276888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.276888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276888 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -140.303 Base-Backbone interact. energy: 1.073 local terms energy: -187.637717 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -450.610740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.610740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.610740 (E_RNA) where: Base-Base interactions energy: -294.692 where: short stacking energy: -121.066 Base-Backbone interact. energy: -0.725 local terms energy: -155.193945 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -24.874 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: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -375.871348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.871348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.871348 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -119.762 Base-Backbone interact. energy: -0.350 local terms energy: -164.034201 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -351.828721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.828721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.828721 (E_RNA) where: Base-Base interactions energy: -184.400 where: short stacking energy: -104.979 Base-Backbone interact. energy: -0.383 local terms energy: -167.045971 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -226.549152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.549152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.549152 (E_RNA) where: Base-Base interactions energy: -91.528 where: short stacking energy: -58.113 Base-Backbone interact. energy: -1.222 local terms energy: -133.799150 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: 2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -240.489525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.489525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.489525 (E_RNA) where: Base-Base interactions energy: -106.219 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.762 local terms energy: -133.508291 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: 2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -198.161463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.161463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.161463 (E_RNA) where: Base-Base interactions energy: -68.729 where: short stacking energy: -60.439 Base-Backbone interact. energy: 2.421 local terms energy: -131.853612 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -204.013935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.013935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.013935 (E_RNA) where: Base-Base interactions energy: -87.349 where: short stacking energy: -61.183 Base-Backbone interact. energy: 0.317 local terms energy: -116.982381 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -169.304818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.304818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.304818 (E_RNA) where: Base-Base interactions energy: -64.850 where: short stacking energy: -37.717 Base-Backbone interact. energy: 0.286 local terms energy: -104.740732 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: 7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -525.696837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.696837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696837 (E_RNA) where: Base-Base interactions energy: -353.584 where: short stacking energy: -129.988 Base-Backbone interact. energy: 2.218 local terms energy: -174.330976 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -538.226005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.226005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226005 (E_RNA) where: Base-Base interactions energy: -334.898 where: short stacking energy: -161.985 Base-Backbone interact. energy: -1.049 local terms energy: -202.278245 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -417.067063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.067063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.067063 (E_RNA) where: Base-Base interactions energy: -249.285 where: short stacking energy: -85.548 Base-Backbone interact. energy: -2.077 local terms energy: -165.704957 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -410.891665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.891665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.891665 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -133.391 Base-Backbone interact. energy: -2.295 local terms energy: -177.871046 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -343.403822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.403822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.403822 (E_RNA) where: Base-Base interactions energy: -182.705 where: short stacking energy: -117.272 Base-Backbone interact. energy: -1.303 local terms energy: -159.396061 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -25.201 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: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -267.316121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.316121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.316121 (E_RNA) where: Base-Base interactions energy: -131.998 where: short stacking energy: -66.052 Base-Backbone interact. energy: -1.731 local terms energy: -133.587268 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -269.776247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.776247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.776247 (E_RNA) where: Base-Base interactions energy: -128.661 where: short stacking energy: -77.802 Base-Backbone interact. energy: -0.534 local terms energy: -140.580826 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -195.916459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.916459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.916459 (E_RNA) where: Base-Base interactions energy: -47.208 where: short stacking energy: -41.356 Base-Backbone interact. energy: 0.005 local terms energy: -148.713137 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -5.999 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -176.201068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.201068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.201068 (E_RNA) where: Base-Base interactions energy: -62.658 where: short stacking energy: -47.048 Base-Backbone interact. energy: -0.486 local terms energy: -113.057703 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: 4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -181.045418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.045418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.045418 (E_RNA) where: Base-Base interactions energy: -76.926 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.891 local terms energy: -103.228376 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: 10.627 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: 11 Temperature: 0.900000 Total energy: -533.686377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686377 (E_RNA) where: Base-Base interactions energy: -348.970 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.536 local terms energy: -184.180435 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -30.797 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: 11 Temperature: 0.950000 Total energy: -525.841089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.841089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.841089 (E_RNA) where: Base-Base interactions energy: -352.650 where: short stacking energy: -157.144 Base-Backbone interact. energy: -1.233 local terms energy: -171.958496 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -433.122303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.122303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.122303 (E_RNA) where: Base-Base interactions energy: -252.801 where: short stacking energy: -100.609 Base-Backbone interact. energy: -1.845 local terms energy: -178.476178 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -372.129612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.129612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.129612 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -117.982 Base-Backbone interact. energy: -1.074 local terms energy: -158.349104 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -364.555577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.555577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.555577 (E_RNA) where: Base-Base interactions energy: -195.432 where: short stacking energy: -101.860 Base-Backbone interact. energy: -1.024 local terms energy: -168.100030 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -273.727754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.727754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.727754 (E_RNA) where: Base-Base interactions energy: -134.105 where: short stacking energy: -75.187 Base-Backbone interact. energy: -0.296 local terms energy: -139.326231 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -243.190710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.190710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.190710 (E_RNA) where: Base-Base interactions energy: -113.118 where: short stacking energy: -69.210 Base-Backbone interact. energy: -1.032 local terms energy: -129.040729 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -5.584 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: 11 Temperature: 1.250000 Total energy: -195.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.141738 (E_RNA) where: Base-Base interactions energy: -63.870 where: short stacking energy: -49.773 Base-Backbone interact. energy: 1.558 local terms energy: -132.828875 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -194.556613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.556613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.556613 (E_RNA) where: Base-Base interactions energy: -63.124 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.659 local terms energy: -130.773642 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -170.521641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.521641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.521641 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -46.733 Base-Backbone interact. energy: 0.025 local terms energy: -113.607212 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: 3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -510.909588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.909588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.909588 (E_RNA) where: Base-Base interactions energy: -333.106 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.831 local terms energy: -176.972409 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -508.172282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.172282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.172282 (E_RNA) where: Base-Base interactions energy: -320.799 where: short stacking energy: -126.117 Base-Backbone interact. energy: -2.279 local terms energy: -185.094356 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -422.058289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.058289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.058289 (E_RNA) where: Base-Base interactions energy: -242.055 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.174 local terms energy: -179.829262 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -35.310 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -361.218899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.218899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.218899 (E_RNA) where: Base-Base interactions energy: -203.740 where: short stacking energy: -105.582 Base-Backbone interact. energy: 0.331 local terms energy: -157.809346 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -349.464127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.464127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.464127 (E_RNA) where: Base-Base interactions energy: -195.101 where: short stacking energy: -105.862 Base-Backbone interact. energy: -1.774 local terms energy: -152.588726 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -203.429318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.429318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.429318 (E_RNA) where: Base-Base interactions energy: -66.126 where: short stacking energy: -62.976 Base-Backbone interact. energy: -1.227 local terms energy: -136.076899 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: 2.167 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: 12 Temperature: 1.200000 Total energy: -215.233003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.233003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.233003 (E_RNA) where: Base-Base interactions energy: -79.086 where: short stacking energy: -68.510 Base-Backbone interact. energy: 0.251 local terms energy: -136.398366 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -7.281 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: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -221.850404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.850404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.850404 (E_RNA) where: Base-Base interactions energy: -90.356 where: short stacking energy: -68.703 Base-Backbone interact. energy: 0.056 local terms energy: -131.550808 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -185.325008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.325008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.325008 (E_RNA) where: Base-Base interactions energy: -72.680 where: short stacking energy: -57.855 Base-Backbone interact. energy: 1.255 local terms energy: -113.899866 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -4.732 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -164.891923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.891923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.891923 (E_RNA) where: Base-Base interactions energy: -52.196 where: short stacking energy: -42.277 Base-Backbone interact. energy: -0.574 local terms energy: -112.122347 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -543.956276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.956276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.956276 (E_RNA) where: Base-Base interactions energy: -343.595 where: short stacking energy: -152.692 Base-Backbone interact. energy: 1.142 local terms energy: -201.503318 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -492.699815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.699815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.699815 (E_RNA) where: Base-Base interactions energy: -298.935 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.452 local terms energy: -193.313001 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -39.271 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -420.234437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.234437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.234437 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -110.132 Base-Backbone interact. energy: -0.273 local terms energy: -170.300623 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -377.113843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.113843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.113843 (E_RNA) where: Base-Base interactions energy: -204.742 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.384 local terms energy: -171.987886 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -327.483225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.483225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.483225 (E_RNA) where: Base-Base interactions energy: -169.981 where: short stacking energy: -86.582 Base-Backbone interact. energy: -1.418 local terms energy: -156.084216 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -216.903918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.903918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.903918 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -61.921 Base-Backbone interact. energy: 0.307 local terms energy: -141.489972 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -204.710317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.710317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.710317 (E_RNA) where: Base-Base interactions energy: -67.361 where: short stacking energy: -54.895 Base-Backbone interact. energy: -0.365 local terms energy: -136.984588 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -10.147 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -201.907973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.907973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.907973 (E_RNA) where: Base-Base interactions energy: -86.864 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.789 local terms energy: -114.255348 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -181.207396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.207396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.207396 (E_RNA) where: Base-Base interactions energy: -66.322 where: short stacking energy: -47.186 Base-Backbone interact. energy: 2.218 local terms energy: -117.103600 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -161.851720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.851720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.851720 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -33.029 Base-Backbone interact. energy: -1.039 local terms energy: -124.176628 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: 10.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -568.090283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.090283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090283 (E_RNA) where: Base-Base interactions energy: -356.638 where: short stacking energy: -177.414 Base-Backbone interact. energy: -1.733 local terms energy: -209.718970 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -487.413084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.413084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.413084 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.552 local terms energy: -174.533528 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -428.825505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.825505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.825505 (E_RNA) where: Base-Base interactions energy: -246.630 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.114 local terms energy: -182.081608 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -35.502 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -388.805500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.805500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.805500 (E_RNA) where: Base-Base interactions energy: -227.540 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.406 local terms energy: -160.859149 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -34.646 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -340.469954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.469954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.469954 (E_RNA) where: Base-Base interactions energy: -207.994 where: short stacking energy: -91.817 Base-Backbone interact. energy: 0.716 local terms energy: -133.192598 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -11.935 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -308.408406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.408406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.408406 (E_RNA) where: Base-Base interactions energy: -150.909 where: short stacking energy: -67.703 Base-Backbone interact. energy: -0.520 local terms energy: -156.978772 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -273.626047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.626047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.626047 (E_RNA) where: Base-Base interactions energy: -135.534 where: short stacking energy: -72.504 Base-Backbone interact. energy: 1.340 local terms energy: -139.431950 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -186.312091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.312091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.312091 (E_RNA) where: Base-Base interactions energy: -59.030 where: short stacking energy: -46.439 Base-Backbone interact. energy: -1.789 local terms energy: -125.492808 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -177.043771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.043771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.043771 (E_RNA) where: Base-Base interactions energy: -72.280 where: short stacking energy: -47.596 Base-Backbone interact. energy: -0.961 local terms energy: -103.801892 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: 7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -167.033665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.033665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.033665 (E_RNA) where: Base-Base interactions energy: -44.044 where: short stacking energy: -43.353 Base-Backbone interact. energy: 0.906 local terms energy: -123.895404 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -556.969751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.969751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969751 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.803 local terms energy: -213.453951 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -493.096971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.096971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.096971 (E_RNA) where: Base-Base interactions energy: -298.940 where: short stacking energy: -134.029 Base-Backbone interact. energy: -1.027 local terms energy: -193.130618 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -459.190167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.190167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190167 (E_RNA) where: Base-Base interactions energy: -284.755 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.389 local terms energy: -174.046718 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -38.603 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -391.958303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958303 (E_RNA) where: Base-Base interactions energy: -222.930 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.600 local terms energy: -168.428600 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -288.664281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.664281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.664281 (E_RNA) where: Base-Base interactions energy: -151.202 where: short stacking energy: -79.214 Base-Backbone interact. energy: 1.906 local terms energy: -139.368195 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -8.925 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -332.647624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.647624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.647624 (E_RNA) where: Base-Base interactions energy: -188.923 where: short stacking energy: -97.293 Base-Backbone interact. energy: -1.064 local terms energy: -142.661028 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -310.830545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.830545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.830545 (E_RNA) where: Base-Base interactions energy: -174.086 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.972 local terms energy: -135.772207 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -208.071413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.071413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.071413 (E_RNA) where: Base-Base interactions energy: -97.768 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.468 local terms energy: -109.835941 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: 2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -200.500065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.500065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.500065 (E_RNA) where: Base-Base interactions energy: -61.777 where: short stacking energy: -38.300 Base-Backbone interact. energy: -1.907 local terms energy: -136.816595 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -0.383 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: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -173.678800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.678800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.678800 (E_RNA) where: Base-Base interactions energy: -51.346 where: short stacking energy: -44.667 Base-Backbone interact. energy: 0.258 local terms energy: -122.591093 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -542.526814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.526814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526814 (E_RNA) where: Base-Base interactions energy: -349.429 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.429 local terms energy: -192.668732 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -37.524 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -519.114078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.114078 (E_RNA) where: Base-Base interactions energy: -333.369 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.626 local terms energy: -185.119272 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -436.611671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.611671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.611671 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.437 local terms energy: -172.926825 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -36.428 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -369.067330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067330 (E_RNA) where: Base-Base interactions energy: -200.031 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.499 local terms energy: -168.537286 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -31.847 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -343.778481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.778481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.778481 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -96.087 Base-Backbone interact. energy: -0.641 local terms energy: -152.330962 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -271.670217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.670217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.670217 (E_RNA) where: Base-Base interactions energy: -132.891 where: short stacking energy: -61.228 Base-Backbone interact. energy: -0.632 local terms energy: -138.147090 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -308.679877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.679877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.679877 (E_RNA) where: Base-Base interactions energy: -151.886 where: short stacking energy: -86.445 Base-Backbone interact. energy: 1.749 local terms energy: -158.542926 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -18.725 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -190.493550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.493550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.493550 (E_RNA) where: Base-Base interactions energy: -64.781 where: short stacking energy: -64.354 Base-Backbone interact. energy: -0.297 local terms energy: -125.415667 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -183.201989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.201989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.201989 (E_RNA) where: Base-Base interactions energy: -72.711 where: short stacking energy: -49.111 Base-Backbone interact. energy: -0.159 local terms energy: -110.331882 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -3.443 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -175.084445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.084445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.084445 (E_RNA) where: Base-Base interactions energy: -85.230 where: short stacking energy: -48.699 Base-Backbone interact. energy: -0.357 local terms energy: -89.497672 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.377 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: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -535.696825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.696825 (E_RNA) where: Base-Base interactions energy: -329.727 where: short stacking energy: -157.311 Base-Backbone interact. energy: -1.363 local terms energy: -204.607635 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -511.438810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.438810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438810 (E_RNA) where: Base-Base interactions energy: -315.610 where: short stacking energy: -143.872 Base-Backbone interact. energy: 0.261 local terms energy: -196.089577 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -39.447 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -430.325666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.325666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.325666 (E_RNA) where: Base-Base interactions energy: -255.529 where: short stacking energy: -135.117 Base-Backbone interact. energy: -2.508 local terms energy: -172.289132 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -34.399 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -416.039813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.039813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.039813 (E_RNA) where: Base-Base interactions energy: -253.547 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.786 local terms energy: -161.706269 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -374.139827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.139827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.139827 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -107.429 Base-Backbone interact. energy: -0.669 local terms energy: -147.063912 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -362.089623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.089623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.089623 (E_RNA) where: Base-Base interactions energy: -198.579 where: short stacking energy: -105.489 Base-Backbone interact. energy: -0.573 local terms energy: -162.937348 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -249.956716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.956716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.956716 (E_RNA) where: Base-Base interactions energy: -116.634 where: short stacking energy: -68.990 Base-Backbone interact. energy: -1.201 local terms energy: -132.121482 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -200.518154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.518154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.518154 (E_RNA) where: Base-Base interactions energy: -77.210 where: short stacking energy: -55.304 Base-Backbone interact. energy: -1.538 local terms energy: -121.770042 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -181.383712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.383712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.383712 (E_RNA) where: Base-Base interactions energy: -61.339 where: short stacking energy: -53.320 Base-Backbone interact. energy: -1.122 local terms energy: -118.922305 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: 1.274 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -171.729935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.729935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.729935 (E_RNA) where: Base-Base interactions energy: -50.261 where: short stacking energy: -36.896 Base-Backbone interact. energy: 0.770 local terms energy: -122.238999 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: 3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -548.493004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.493004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.493004 (E_RNA) where: Base-Base interactions energy: -362.835 where: short stacking energy: -153.433 Base-Backbone interact. energy: 1.864 local terms energy: -187.521892 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -39.245 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -496.574752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.574752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.574752 (E_RNA) where: Base-Base interactions energy: -322.525 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.220 local terms energy: -173.830483 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -457.364289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.364289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.364289 (E_RNA) where: Base-Base interactions energy: -279.483 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.070 local terms energy: -177.811722 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -35.561 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -416.893952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.893952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.893952 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -132.032 Base-Backbone interact. energy: 0.576 local terms energy: -188.924926 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.535 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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -366.054072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.054072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.054072 (E_RNA) where: Base-Base interactions energy: -201.739 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.497 local terms energy: -163.818367 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -385.222498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.222498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.222498 (E_RNA) where: Base-Base interactions energy: -230.812 where: short stacking energy: -89.126 Base-Backbone interact. energy: 2.722 local terms energy: -157.132896 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -254.548106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.548106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548106 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -78.427 Base-Backbone interact. energy: 0.203 local terms energy: -142.410889 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -6.473 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -211.981996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.981996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.981996 (E_RNA) where: Base-Base interactions energy: -89.683 where: short stacking energy: -55.149 Base-Backbone interact. energy: -0.519 local terms energy: -121.779890 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -173.260120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.260120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.260120 (E_RNA) where: Base-Base interactions energy: -69.365 where: short stacking energy: -30.182 Base-Backbone interact. energy: 0.169 local terms energy: -104.063446 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: 4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -167.096902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.096902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.096902 (E_RNA) where: Base-Base interactions energy: -65.166 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.928 local terms energy: -101.002671 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -17.515 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -563.878941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878941 (E_RNA) where: Base-Base interactions energy: -366.089 where: short stacking energy: -155.297 Base-Backbone interact. energy: 0.417 local terms energy: -198.207335 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -545.844511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844511 (E_RNA) where: Base-Base interactions energy: -333.452 where: short stacking energy: -183.181 Base-Backbone interact. energy: -0.273 local terms energy: -212.119730 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -59.283 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: 19 Temperature: 1.000000 Total energy: -473.695910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.695910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.695910 (E_RNA) where: Base-Base interactions energy: -302.167 where: short stacking energy: -126.348 Base-Backbone interact. energy: 0.249 local terms energy: -171.777875 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -456.689552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.689552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.689552 (E_RNA) where: Base-Base interactions energy: -279.840 where: short stacking energy: -122.655 Base-Backbone interact. energy: -1.093 local terms energy: -175.756954 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -364.854355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.854355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.854355 (E_RNA) where: Base-Base interactions energy: -192.513 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.322 local terms energy: -172.019898 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -379.367179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.367179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.367179 (E_RNA) where: Base-Base interactions energy: -219.482 where: short stacking energy: -102.985 Base-Backbone interact. energy: -0.783 local terms energy: -159.101920 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -213.925946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.925946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.925946 (E_RNA) where: Base-Base interactions energy: -87.373 where: short stacking energy: -47.507 Base-Backbone interact. energy: 1.337 local terms energy: -127.890280 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -1.387 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -208.340033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.340033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.340033 (E_RNA) where: Base-Base interactions energy: -78.502 where: short stacking energy: -41.935 Base-Backbone interact. energy: 0.984 local terms energy: -130.822333 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -177.936795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.936795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.936795 (E_RNA) where: Base-Base interactions energy: -71.072 where: short stacking energy: -39.219 Base-Backbone interact. energy: 0.174 local terms energy: -107.038254 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: 8.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -179.942018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.942018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.942018 (E_RNA) where: Base-Base interactions energy: -70.407 where: short stacking energy: -54.976 Base-Backbone interact. energy: -0.651 local terms energy: -108.883384 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: 3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -580.061372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061372 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.839 local terms energy: -198.149362 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -544.914905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.914905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914905 (E_RNA) where: Base-Base interactions energy: -348.527 where: short stacking energy: -165.423 Base-Backbone interact. energy: -1.365 local terms energy: -195.022917 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -516.403275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.403275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403275 (E_RNA) where: Base-Base interactions energy: -326.322 where: short stacking energy: -172.417 Base-Backbone interact. energy: -1.162 local terms energy: -188.919874 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -494.649422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.649422 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -136.019 Base-Backbone interact. energy: -1.061 local terms energy: -179.004696 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -407.258483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.258483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.258483 (E_RNA) where: Base-Base interactions energy: -243.532 where: short stacking energy: -119.318 Base-Backbone interact. energy: 1.034 local terms energy: -164.760009 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -379.325254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.325254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.325254 (E_RNA) where: Base-Base interactions energy: -211.745 where: short stacking energy: -105.450 Base-Backbone interact. energy: -0.224 local terms energy: -167.355863 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -25.478 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -234.296812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.296812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.296812 (E_RNA) where: Base-Base interactions energy: -97.320 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.434 local terms energy: -136.543212 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -228.607655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.607655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.607655 (E_RNA) where: Base-Base interactions energy: -109.620 where: short stacking energy: -67.720 Base-Backbone interact. energy: 0.242 local terms energy: -119.229509 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -15.521 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: 20 Temperature: 1.300000 Total energy: -183.145708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.145708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.145708 (E_RNA) where: Base-Base interactions energy: -64.094 where: short stacking energy: -56.360 Base-Backbone interact. energy: -1.078 local terms energy: -117.973300 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -164.380746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.380746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.380746 (E_RNA) where: Base-Base interactions energy: -46.853 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.418 local terms energy: -117.109598 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: 6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -591.170154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170154 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -159.877 Base-Backbone interact. energy: -1.388 local terms energy: -188.157622 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -559.629659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629659 (E_RNA) where: Base-Base interactions energy: -345.135 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.079 local terms energy: -214.415488 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -51.342 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -488.876640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.876640 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -157.737 Base-Backbone interact. energy: -1.157 local terms energy: -164.655345 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -494.491966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.491966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.491966 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.981 local terms energy: -180.434402 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -35.433 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -379.519984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.519984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.519984 (E_RNA) where: Base-Base interactions energy: -223.256 where: short stacking energy: -108.822 Base-Backbone interact. energy: -1.736 local terms energy: -154.527231 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -399.170261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.170261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.170261 (E_RNA) where: Base-Base interactions energy: -237.635 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.501 local terms energy: -161.033458 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -210.402979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.402979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.402979 (E_RNA) where: Base-Base interactions energy: -81.498 where: short stacking energy: -73.575 Base-Backbone interact. energy: -0.258 local terms energy: -128.647133 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -203.912191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.912191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.912191 (E_RNA) where: Base-Base interactions energy: -82.027 where: short stacking energy: -60.255 Base-Backbone interact. energy: -1.117 local terms energy: -120.768633 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: 4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -183.735016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.735016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.735016 (E_RNA) where: Base-Base interactions energy: -75.005 where: short stacking energy: -41.228 Base-Backbone interact. energy: -1.287 local terms energy: -107.443043 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: 10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -160.213056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.213056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.213056 (E_RNA) where: Base-Base interactions energy: -46.177 where: short stacking energy: -37.870 Base-Backbone interact. energy: -0.288 local terms energy: -113.748492 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: 4.068 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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -568.262636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.262636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262636 (E_RNA) where: Base-Base interactions energy: -379.633 where: short stacking energy: -156.356 Base-Backbone interact. energy: -2.668 local terms energy: -185.961631 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -30.417 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: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -538.595081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.595081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595081 (E_RNA) where: Base-Base interactions energy: -338.661 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.488 local terms energy: -199.445535 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -523.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.113972 (E_RNA) where: Base-Base interactions energy: -329.422 where: short stacking energy: -145.228 Base-Backbone interact. energy: -1.072 local terms energy: -192.619651 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -496.201824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.201824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.201824 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -150.801 Base-Backbone interact. energy: -1.328 local terms energy: -180.425206 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -432.806665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.806665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.806665 (E_RNA) where: Base-Base interactions energy: -255.926 where: short stacking energy: -139.345 Base-Backbone interact. energy: 1.686 local terms energy: -178.566935 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -329.338271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.338271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.338271 (E_RNA) where: Base-Base interactions energy: -176.874 where: short stacking energy: -85.633 Base-Backbone interact. energy: -1.483 local terms energy: -150.981273 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -200.643794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.643794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.643794 (E_RNA) where: Base-Base interactions energy: -72.174 where: short stacking energy: -64.083 Base-Backbone interact. energy: -0.078 local terms energy: -128.391844 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -207.883856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.883856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.883856 (E_RNA) where: Base-Base interactions energy: -92.423 where: short stacking energy: -53.204 Base-Backbone interact. energy: 0.293 local terms energy: -115.753306 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: 3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -170.182203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.182203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.182203 (E_RNA) where: Base-Base interactions energy: -47.780 where: short stacking energy: -28.980 Base-Backbone interact. energy: -1.198 local terms energy: -121.203637 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: 7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -181.998841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.998841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.998841 (E_RNA) where: Base-Base interactions energy: -52.210 where: short stacking energy: -51.019 Base-Backbone interact. energy: -0.385 local terms energy: -129.403937 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -565.989089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.989089 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -150.144 Base-Backbone interact. energy: -1.359 local terms energy: -184.589432 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -31.418 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: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -548.301741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.301741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.301741 (E_RNA) where: Base-Base interactions energy: -352.373 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.581 local terms energy: -195.348629 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -534.142576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.142576 (E_RNA) where: Base-Base interactions energy: -336.929 where: short stacking energy: -164.731 Base-Backbone interact. energy: -1.159 local terms energy: -196.054322 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.475 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -472.841483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.841483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.841483 (E_RNA) where: Base-Base interactions energy: -291.948 where: short stacking energy: -126.843 Base-Backbone interact. energy: -1.166 local terms energy: -179.727254 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -37.224 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -417.040249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.040249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.040249 (E_RNA) where: Base-Base interactions energy: -255.320 where: short stacking energy: -127.812 Base-Backbone interact. energy: -0.215 local terms energy: -161.504591 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -331.514195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.514195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.514195 (E_RNA) where: Base-Base interactions energy: -188.401 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.739 local terms energy: -142.374194 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -206.467877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.467877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.467877 (E_RNA) where: Base-Base interactions energy: -90.012 where: short stacking energy: -60.141 Base-Backbone interact. energy: 1.138 local terms energy: -117.593266 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -229.522596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.522596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.522596 (E_RNA) where: Base-Base interactions energy: -108.776 where: short stacking energy: -60.047 Base-Backbone interact. energy: 2.587 local terms energy: -123.334075 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -186.015789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.015789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.015789 (E_RNA) where: Base-Base interactions energy: -64.984 where: short stacking energy: -58.377 Base-Backbone interact. energy: 4.368 local terms energy: -125.400139 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -160.893507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.893507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.893507 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -43.648 Base-Backbone interact. energy: 0.995 local terms energy: -110.765201 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -545.542257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.542257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542257 (E_RNA) where: Base-Base interactions energy: -347.799 where: short stacking energy: -168.451 Base-Backbone interact. energy: 1.254 local terms energy: -198.997355 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -548.565381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565381 (E_RNA) where: Base-Base interactions energy: -363.352 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.881 local terms energy: -184.332515 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -531.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649162 (E_RNA) where: Base-Base interactions energy: -328.689 where: short stacking energy: -173.002 Base-Backbone interact. energy: 2.476 local terms energy: -205.436173 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -30.725 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -483.648018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.648018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.648018 (E_RNA) where: Base-Base interactions energy: -306.918 where: short stacking energy: -132.685 Base-Backbone interact. energy: -1.416 local terms energy: -175.313698 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -419.571176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.571176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.571176 (E_RNA) where: Base-Base interactions energy: -245.704 where: short stacking energy: -120.401 Base-Backbone interact. energy: -1.339 local terms energy: -172.528114 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -362.462317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.462317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.462317 (E_RNA) where: Base-Base interactions energy: -215.769 where: short stacking energy: -98.458 Base-Backbone interact. energy: -0.084 local terms energy: -146.609192 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -19.537 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -284.337492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.337492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.337492 (E_RNA) where: Base-Base interactions energy: -165.507 where: short stacking energy: -79.469 Base-Backbone interact. energy: 1.406 local terms energy: -120.236623 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -212.073349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.073349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.073349 (E_RNA) where: Base-Base interactions energy: -80.922 where: short stacking energy: -55.179 Base-Backbone interact. energy: -1.946 local terms energy: -129.205669 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -181.190258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.190258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.190258 (E_RNA) where: Base-Base interactions energy: -72.395 where: short stacking energy: -67.348 Base-Backbone interact. energy: 0.647 local terms energy: -109.441544 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -181.000688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.000688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.000688 (E_RNA) where: Base-Base interactions energy: -75.185 where: short stacking energy: -64.727 Base-Backbone interact. energy: -0.963 local terms energy: -104.852971 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.058 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -551.918297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918297 (E_RNA) where: Base-Base interactions energy: -363.783 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.764 local terms energy: -187.371727 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -31.042 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: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -546.538947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538947 (E_RNA) where: Base-Base interactions energy: -356.273 where: short stacking energy: -174.244 Base-Backbone interact. energy: 0.250 local terms energy: -190.515684 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -516.758362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.758362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.758362 (E_RNA) where: Base-Base interactions energy: -351.298 where: short stacking energy: -144.193 Base-Backbone interact. energy: 1.293 local terms energy: -166.753500 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -33.766 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -451.236081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.236081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.236081 (E_RNA) where: Base-Base interactions energy: -267.221 where: short stacking energy: -136.828 Base-Backbone interact. energy: -1.768 local terms energy: -182.246864 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -33.737 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -479.752077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.752077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.752077 (E_RNA) where: Base-Base interactions energy: -301.041 where: short stacking energy: -127.114 Base-Backbone interact. energy: 1.318 local terms energy: -180.029253 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -358.967887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.967887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.967887 (E_RNA) where: Base-Base interactions energy: -216.004 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.622 local terms energy: -142.342401 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -21.622 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: 25 Temperature: 1.200000 Total energy: -305.179358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.179358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.179358 (E_RNA) where: Base-Base interactions energy: -186.289 where: short stacking energy: -83.278 Base-Backbone interact. energy: -0.265 local terms energy: -118.624810 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.558 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -232.547194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.547194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.547194 (E_RNA) where: Base-Base interactions energy: -111.297 where: short stacking energy: -55.226 Base-Backbone interact. energy: 1.358 local terms energy: -122.608214 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -191.109012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.109012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.109012 (E_RNA) where: Base-Base interactions energy: -76.415 where: short stacking energy: -60.608 Base-Backbone interact. energy: 4.945 local terms energy: -119.639276 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: 6.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -160.246027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.246027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.246027 (E_RNA) where: Base-Base interactions energy: -47.300 where: short stacking energy: -46.654 Base-Backbone interact. energy: -0.624 local terms energy: -112.321967 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -14.478 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -598.534365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534365 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -174.972 Base-Backbone interact. energy: -0.571 local terms energy: -209.492563 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -564.150877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.150877 (E_RNA) where: Base-Base interactions energy: -360.744 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.579 local terms energy: -202.827772 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -514.761342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761342 (E_RNA) where: Base-Base interactions energy: -341.647 where: short stacking energy: -131.872 Base-Backbone interact. energy: -1.140 local terms energy: -171.975077 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -466.070362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.070362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.070362 (E_RNA) where: Base-Base interactions energy: -268.072 where: short stacking energy: -142.547 Base-Backbone interact. energy: 4.264 local terms energy: -202.262503 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -445.801454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.801454 (E_RNA) where: Base-Base interactions energy: -271.732 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.545 local terms energy: -173.524944 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -357.117219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.117219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.117219 (E_RNA) where: Base-Base interactions energy: -217.295 where: short stacking energy: -113.442 Base-Backbone interact. energy: 0.524 local terms energy: -140.345507 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -269.146361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.146361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.146361 (E_RNA) where: Base-Base interactions energy: -145.176 where: short stacking energy: -88.179 Base-Backbone interact. energy: -2.071 local terms energy: -121.899044 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -190.067374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.067374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.067374 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -46.484 Base-Backbone interact. energy: -1.313 local terms energy: -137.118335 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -190.847797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.847797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.847797 (E_RNA) where: Base-Base interactions energy: -79.181 where: short stacking energy: -54.416 Base-Backbone interact. energy: -0.774 local terms energy: -110.893314 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -184.239721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.239721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.239721 (E_RNA) where: Base-Base interactions energy: -61.880 where: short stacking energy: -51.464 Base-Backbone interact. energy: -0.424 local terms energy: -121.935907 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: 3.766 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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -620.099947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.099947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.099947 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -185.949 Base-Backbone interact. energy: -0.398 local terms energy: -219.109985 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -571.083051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083051 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.621 local terms energy: -190.081534 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -541.553314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.553314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.553314 (E_RNA) where: Base-Base interactions energy: -348.159 where: short stacking energy: -144.837 Base-Backbone interact. energy: 0.601 local terms energy: -193.994591 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -475.529129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.529129 (E_RNA) where: Base-Base interactions energy: -282.220 where: short stacking energy: -141.187 Base-Backbone interact. energy: -1.861 local terms energy: -191.448041 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -36.407 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -472.491784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.491784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491784 (E_RNA) where: Base-Base interactions energy: -283.701 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.709 local terms energy: -188.082488 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -375.099639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.099639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.099639 (E_RNA) where: Base-Base interactions energy: -217.004 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.771 local terms energy: -157.324588 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -28.277 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -224.226048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.226048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.226048 (E_RNA) where: Base-Base interactions energy: -78.036 where: short stacking energy: -69.631 Base-Backbone interact. energy: -0.443 local terms energy: -145.747087 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -28.150 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: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -199.497055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.497055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.497055 (E_RNA) where: Base-Base interactions energy: -83.126 where: short stacking energy: -60.531 Base-Backbone interact. energy: -1.222 local terms energy: -115.148962 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -178.587768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.587768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.587768 (E_RNA) where: Base-Base interactions energy: -50.125 where: short stacking energy: -35.510 Base-Backbone interact. energy: 0.198 local terms energy: -128.659787 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: 2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -177.611797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.611797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.611797 (E_RNA) where: Base-Base interactions energy: -50.414 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.301 local terms energy: -126.897027 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: 3.069 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -602.139397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.139397 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.421 local terms energy: -217.366545 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -585.181699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181699 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.636 local terms energy: -195.244914 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -517.792958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.792958 (E_RNA) where: Base-Base interactions energy: -334.979 where: short stacking energy: -142.410 Base-Backbone interact. energy: -1.649 local terms energy: -181.165545 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -35.406 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -490.332845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.332845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.332845 (E_RNA) where: Base-Base interactions energy: -309.658 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.760 local terms energy: -179.914407 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -485.357047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.357047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.357047 (E_RNA) where: Base-Base interactions energy: -299.164 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.102 local terms energy: -186.090836 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -364.056982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.056982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.056982 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -99.962 Base-Backbone interact. energy: -0.276 local terms energy: -165.778880 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -238.993248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.993248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.993248 (E_RNA) where: Base-Base interactions energy: -110.980 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.683 local terms energy: -127.329628 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -200.311326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.311326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.311326 (E_RNA) where: Base-Base interactions energy: -79.961 where: short stacking energy: -50.646 Base-Backbone interact. energy: 2.856 local terms energy: -123.206223 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: 5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -174.893917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.893917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.893917 (E_RNA) where: Base-Base interactions energy: -60.242 where: short stacking energy: -55.594 Base-Backbone interact. energy: -0.407 local terms energy: -114.244358 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.831 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -172.177379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.177379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.177379 (E_RNA) where: Base-Base interactions energy: -52.935 where: short stacking energy: -48.951 Base-Backbone interact. energy: 0.477 local terms energy: -119.719300 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: 0.253 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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -595.389729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.389729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389729 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.864 local terms energy: -210.284554 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -590.425003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425003 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -162.326 Base-Backbone interact. energy: -1.723 local terms energy: -192.848510 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -507.975031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.975031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.975031 (E_RNA) where: Base-Base interactions energy: -323.348 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.334 local terms energy: -184.292546 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -517.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.921526 (E_RNA) where: Base-Base interactions energy: -324.467 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.701 local terms energy: -192.753759 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -444.982497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.982497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.982497 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.424 local terms energy: -178.888010 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -40.121 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -350.786128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.786128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.786128 (E_RNA) where: Base-Base interactions energy: -174.288 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.150 local terms energy: -176.348523 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -29.872 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -211.096739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.096739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.096739 (E_RNA) where: Base-Base interactions energy: -84.201 where: short stacking energy: -56.738 Base-Backbone interact. energy: -1.455 local terms energy: -125.440672 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -14.287 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -205.476110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.476110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.476110 (E_RNA) where: Base-Base interactions energy: -89.849 where: short stacking energy: -56.233 Base-Backbone interact. energy: -1.240 local terms energy: -114.387475 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: 4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -182.230914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.230914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.230914 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -41.648 Base-Backbone interact. energy: -2.078 local terms energy: -115.335254 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -167.534484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.534484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.534484 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.775 local terms energy: -123.886502 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -624.608246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.608246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.608246 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -173.655 Base-Backbone interact. energy: 2.012 local terms energy: -207.882724 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -55.285 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -584.779292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.779292 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -190.182 Base-Backbone interact. energy: -0.909 local terms energy: -208.788453 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -534.026746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.026746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.026746 (E_RNA) where: Base-Base interactions energy: -349.833 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.232 local terms energy: -183.961669 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -483.000580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000580 (E_RNA) where: Base-Base interactions energy: -292.789 where: short stacking energy: -131.329 Base-Backbone interact. energy: -1.118 local terms energy: -189.093434 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -470.093216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.093216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.093216 (E_RNA) where: Base-Base interactions energy: -285.910 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.400 local terms energy: -183.783133 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -342.214803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.214803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.214803 (E_RNA) where: Base-Base interactions energy: -194.594 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.593 local terms energy: -147.027763 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -17.724 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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -217.027028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.027028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.027028 (E_RNA) where: Base-Base interactions energy: -79.325 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.824 local terms energy: -136.877959 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -204.811799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.811799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.811799 (E_RNA) where: Base-Base interactions energy: -89.902 where: short stacking energy: -71.777 Base-Backbone interact. energy: 0.725 local terms energy: -115.633939 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: 3.698 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: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -170.152263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.152263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.152263 (E_RNA) where: Base-Base interactions energy: -66.999 where: short stacking energy: -46.050 Base-Backbone interact. energy: -0.450 local terms energy: -102.702746 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: 6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -175.421299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.421299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.421299 (E_RNA) where: Base-Base interactions energy: -66.923 where: short stacking energy: -39.497 Base-Backbone interact. energy: 0.982 local terms energy: -109.480692 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: 6.470 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: 31 Temperature: 0.900000 Total energy: -621.365559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.365559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.365559 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.405 local terms energy: -218.976014 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -593.329881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.329881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329881 (E_RNA) where: Base-Base interactions energy: -377.586 where: short stacking energy: -187.334 Base-Backbone interact. energy: -2.954 local terms energy: -212.790143 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -549.017594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.017594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.017594 (E_RNA) where: Base-Base interactions energy: -353.745 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.360 local terms energy: -194.912424 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.569 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: 31 Temperature: 1.050000 Total energy: -510.172549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.172549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.172549 (E_RNA) where: Base-Base interactions energy: -322.501 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.954 local terms energy: -186.718154 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -34.368 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -460.212308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.212308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.212308 (E_RNA) where: Base-Base interactions energy: -281.537 where: short stacking energy: -115.865 Base-Backbone interact. energy: -1.612 local terms energy: -177.063559 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -391.113800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.113800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.113800 (E_RNA) where: Base-Base interactions energy: -227.678 where: short stacking energy: -116.465 Base-Backbone interact. energy: -0.323 local terms energy: -163.113479 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -201.844616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.844616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.844616 (E_RNA) where: Base-Base interactions energy: -63.888 where: short stacking energy: -62.092 Base-Backbone interact. energy: -2.431 local terms energy: -135.525774 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -186.560529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.560529 (E_RNA) where: Base-Base interactions energy: -56.287 where: short stacking energy: -50.288 Base-Backbone interact. energy: -1.720 local terms energy: -128.554218 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: 1.245 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -174.282422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.282422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.282422 (E_RNA) where: Base-Base interactions energy: -59.683 where: short stacking energy: -57.219 Base-Backbone interact. energy: 0.242 local terms energy: -114.841003 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: 0.033 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -171.706800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.706800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.706800 (E_RNA) where: Base-Base interactions energy: -56.716 where: short stacking energy: -38.835 Base-Backbone interact. energy: -0.417 local terms energy: -114.573642 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: 7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -602.939096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939096 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -201.143 Base-Backbone interact. energy: -0.519 local terms energy: -221.112867 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -62.268 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: 32 Temperature: 0.950000 Total energy: -618.418644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.418644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.418644 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -186.018 Base-Backbone interact. energy: 0.815 local terms energy: -217.000696 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -31.400 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -528.859623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.859623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859623 (E_RNA) where: Base-Base interactions energy: -329.234 where: short stacking energy: -163.126 Base-Backbone interact. energy: -1.154 local terms energy: -198.472138 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -512.514943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514943 (E_RNA) where: Base-Base interactions energy: -338.928 where: short stacking energy: -165.976 Base-Backbone interact. energy: -1.092 local terms energy: -172.495468 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -467.908310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.908310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.908310 (E_RNA) where: Base-Base interactions energy: -307.070 where: short stacking energy: -129.166 Base-Backbone interact. energy: 0.316 local terms energy: -161.154369 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -368.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.764720 (E_RNA) where: Base-Base interactions energy: -219.859 where: short stacking energy: -110.555 Base-Backbone interact. energy: 0.058 local terms energy: -148.964286 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -226.061252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.061252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.061252 (E_RNA) where: Base-Base interactions energy: -104.121 where: short stacking energy: -54.169 Base-Backbone interact. energy: 2.448 local terms energy: -124.388188 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -192.805619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.805619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.805619 (E_RNA) where: Base-Base interactions energy: -77.826 where: short stacking energy: -45.763 Base-Backbone interact. energy: -0.569 local terms energy: -114.410299 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -21.078 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: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -171.188954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.188954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.188954 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -40.507 Base-Backbone interact. energy: -1.626 local terms energy: -120.641698 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: 7.217 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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -166.600696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.600696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.600696 (E_RNA) where: Base-Base interactions energy: -54.071 where: short stacking energy: -38.239 Base-Backbone interact. energy: 2.119 local terms energy: -114.648333 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: 4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -588.299339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.299339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299339 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -197.712 Base-Backbone interact. energy: -0.692 local terms energy: -203.074659 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -31.088 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -632.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.541215 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.273 local terms energy: -218.127763 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -58.177 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -530.186577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.186577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186577 (E_RNA) where: Base-Base interactions energy: -351.953 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.261 local terms energy: -177.973129 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -495.792176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.792176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.792176 (E_RNA) where: Base-Base interactions energy: -309.558 where: short stacking energy: -132.436 Base-Backbone interact. energy: -1.064 local terms energy: -185.170552 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -38.726 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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -500.612244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.612244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612244 (E_RNA) where: Base-Base interactions energy: -331.958 where: short stacking energy: -151.961 Base-Backbone interact. energy: 2.527 local terms energy: -171.181499 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.848 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: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -386.268235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.268235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.268235 (E_RNA) where: Base-Base interactions energy: -224.432 where: short stacking energy: -114.189 Base-Backbone interact. energy: -2.357 local terms energy: -159.479424 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -290.577598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.577598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.577598 (E_RNA) where: Base-Base interactions energy: -138.763 where: short stacking energy: -74.047 Base-Backbone interact. energy: -1.075 local terms energy: -150.739816 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -204.380302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.380302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.380302 (E_RNA) where: Base-Base interactions energy: -73.317 where: short stacking energy: -50.360 Base-Backbone interact. energy: -0.002 local terms energy: -131.061664 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -198.422379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.422379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.422379 (E_RNA) where: Base-Base interactions energy: -73.413 where: short stacking energy: -62.517 Base-Backbone interact. energy: 0.614 local terms energy: -125.623482 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -6.628 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -170.860615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.860615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.860615 (E_RNA) where: Base-Base interactions energy: -42.822 where: short stacking energy: -33.689 Base-Backbone interact. energy: -0.155 local terms energy: -127.883508 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: 1.047 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: 34 Temperature: 0.900000 Total energy: -625.033346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.033346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.033346 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.079 local terms energy: -214.065540 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -575.054832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.054832 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -190.220 Base-Backbone interact. energy: -0.324 local terms energy: -210.956987 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -56.466 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: 34 Temperature: 1.000000 Total energy: -528.764835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.764835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.764835 (E_RNA) where: Base-Base interactions energy: -335.907 where: short stacking energy: -152.669 Base-Backbone interact. energy: 0.750 local terms energy: -193.607556 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -46.946 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: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -505.429266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.429266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.429266 (E_RNA) where: Base-Base interactions energy: -326.262 where: short stacking energy: -151.565 Base-Backbone interact. energy: -1.070 local terms energy: -178.097263 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -525.753167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.753167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.753167 (E_RNA) where: Base-Base interactions energy: -334.582 where: short stacking energy: -155.858 Base-Backbone interact. energy: -1.631 local terms energy: -189.540701 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -378.904429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.904429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904429 (E_RNA) where: Base-Base interactions energy: -237.482 where: short stacking energy: -111.099 Base-Backbone interact. energy: -1.267 local terms energy: -140.155473 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -318.616244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.616244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.616244 (E_RNA) where: Base-Base interactions energy: -173.239 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.415 local terms energy: -144.962357 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -193.098813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.098813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.098813 (E_RNA) where: Base-Base interactions energy: -72.461 where: short stacking energy: -68.368 Base-Backbone interact. energy: -0.806 local terms energy: -119.831225 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -7.698 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -169.257303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.257303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.257303 (E_RNA) where: Base-Base interactions energy: -49.631 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.898 local terms energy: -118.728310 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -166.186170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.186170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.186170 (E_RNA) where: Base-Base interactions energy: -65.111 where: short stacking energy: -50.414 Base-Backbone interact. energy: -0.853 local terms energy: -100.221930 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: 8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -620.599529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.599529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599529 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -168.518 Base-Backbone interact. energy: -1.537 local terms energy: -217.206094 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -56.502 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -574.933117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.933117 (E_RNA) where: Base-Base interactions energy: -364.504 where: short stacking energy: -172.319 Base-Backbone interact. energy: 0.438 local terms energy: -210.867363 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -55.516 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -548.880513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.880513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880513 (E_RNA) where: Base-Base interactions energy: -367.566 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.613 local terms energy: -180.701534 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -522.308667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.308667 (E_RNA) where: Base-Base interactions energy: -335.973 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.258 local terms energy: -186.077574 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -474.386203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.386203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.386203 (E_RNA) where: Base-Base interactions energy: -304.446 where: short stacking energy: -125.828 Base-Backbone interact. energy: 0.816 local terms energy: -170.755539 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -30.913 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -397.555021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.555021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.555021 (E_RNA) where: Base-Base interactions energy: -235.846 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.245 local terms energy: -161.464355 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -28.357 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: 35 Temperature: 1.200000 Total energy: -324.108395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.108395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.108395 (E_RNA) where: Base-Base interactions energy: -178.480 where: short stacking energy: -83.142 Base-Backbone interact. energy: -0.462 local terms energy: -145.166750 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -195.510961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.510961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.510961 (E_RNA) where: Base-Base interactions energy: -61.258 where: short stacking energy: -55.444 Base-Backbone interact. energy: -0.774 local terms energy: -133.478109 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -189.374081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.374081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.374081 (E_RNA) where: Base-Base interactions energy: -78.224 where: short stacking energy: -40.934 Base-Backbone interact. energy: 1.621 local terms energy: -112.770983 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -169.306156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.306156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.306156 (E_RNA) where: Base-Base interactions energy: -47.089 where: short stacking energy: -40.798 Base-Backbone interact. energy: -0.925 local terms energy: -121.292848 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -16.020 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -619.066557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.066557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066557 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.587 local terms energy: -202.719560 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -567.814160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814160 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.452 local terms energy: -194.637939 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -43.993 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -540.257248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.257248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257248 (E_RNA) where: Base-Base interactions energy: -338.361 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.675 local terms energy: -201.220647 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -50.081 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -527.917445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.917445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917445 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -153.117 Base-Backbone interact. energy: 0.675 local terms energy: -176.728838 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -477.865972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.865972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865972 (E_RNA) where: Base-Base interactions energy: -306.841 where: short stacking energy: -135.987 Base-Backbone interact. energy: 0.610 local terms energy: -171.634015 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -422.441786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.441786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.441786 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -117.528 Base-Backbone interact. energy: -0.415 local terms energy: -158.404737 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -327.555803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555803 (E_RNA) where: Base-Base interactions energy: -177.844 where: short stacking energy: -70.303 Base-Backbone interact. energy: -0.191 local terms energy: -149.520737 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -10.897 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: 36 Temperature: 1.250000 Total energy: -197.349011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.349011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.349011 (E_RNA) where: Base-Base interactions energy: -76.130 where: short stacking energy: -57.716 Base-Backbone interact. energy: -0.450 local terms energy: -120.769423 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: 0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -187.436209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.436209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.436209 (E_RNA) where: Base-Base interactions energy: -63.273 where: short stacking energy: -55.151 Base-Backbone interact. energy: 0.345 local terms energy: -124.507966 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -195.211229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.211229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.211229 (E_RNA) where: Base-Base interactions energy: -76.410 where: short stacking energy: -45.618 Base-Backbone interact. energy: -0.777 local terms energy: -118.024348 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: 4.995 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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -630.315200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.315200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.315200 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -171.316 Base-Backbone interact. energy: -1.416 local terms energy: -216.886711 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -56.631 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -575.967110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967110 (E_RNA) where: Base-Base interactions energy: -361.009 where: short stacking energy: -180.508 Base-Backbone interact. energy: 0.065 local terms energy: -215.023002 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -557.665322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.665322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665322 (E_RNA) where: Base-Base interactions energy: -348.054 where: short stacking energy: -171.838 Base-Backbone interact. energy: -1.936 local terms energy: -207.675252 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -56.095 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -555.833455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833455 (E_RNA) where: Base-Base interactions energy: -365.588 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.543 local terms energy: -189.702846 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -503.081418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.081418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.081418 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -125.753 Base-Backbone interact. energy: -1.790 local terms energy: -171.640184 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -36.201 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -420.213740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.213740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.213740 (E_RNA) where: Base-Base interactions energy: -270.322 where: short stacking energy: -136.444 Base-Backbone interact. energy: -2.277 local terms energy: -147.614441 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -35.990 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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -274.574552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.574552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.574552 (E_RNA) where: Base-Base interactions energy: -155.366 where: short stacking energy: -81.105 Base-Backbone interact. energy: -1.941 local terms energy: -117.267786 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -221.527770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.527770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.527770 (E_RNA) where: Base-Base interactions energy: -89.973 where: short stacking energy: -57.419 Base-Backbone interact. energy: -1.746 local terms energy: -129.808645 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -2.214 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -209.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.661973 (E_RNA) where: Base-Base interactions energy: -94.200 where: short stacking energy: -59.682 Base-Backbone interact. energy: -0.843 local terms energy: -114.619629 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -4.320 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -162.914130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.914130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.914130 (E_RNA) where: Base-Base interactions energy: -67.480 where: short stacking energy: -55.652 Base-Backbone interact. energy: 1.456 local terms energy: -96.889873 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: 7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -620.441597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.441597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.441597 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -175.721 Base-Backbone interact. energy: -1.487 local terms energy: -200.612196 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -574.446963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446963 (E_RNA) where: Base-Base interactions energy: -375.747 where: short stacking energy: -179.737 Base-Backbone interact. energy: -2.367 local terms energy: -196.332902 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -58.845 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: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -555.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160762 (E_RNA) where: Base-Base interactions energy: -348.682 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.800 local terms energy: -205.679718 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -52.301 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: 38 Temperature: 1.050000 Total energy: -556.133348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133348 (E_RNA) where: Base-Base interactions energy: -362.746 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.740 local terms energy: -192.647485 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -425.569256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.569256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.569256 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -110.227 Base-Backbone interact. energy: -1.127 local terms energy: -168.105886 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -462.782371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.782371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.782371 (E_RNA) where: Base-Base interactions energy: -304.022 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.105 local terms energy: -158.655260 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -39.856 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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -304.097201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.097201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.097201 (E_RNA) where: Base-Base interactions energy: -149.028 where: short stacking energy: -85.723 Base-Backbone interact. energy: 2.785 local terms energy: -157.854225 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -260.547267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.547267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.547267 (E_RNA) where: Base-Base interactions energy: -132.221 where: short stacking energy: -81.486 Base-Backbone interact. energy: 0.775 local terms energy: -129.101372 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.715 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -177.876297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.876297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.876297 (E_RNA) where: Base-Base interactions energy: -63.556 where: short stacking energy: -42.138 Base-Backbone interact. energy: 0.460 local terms energy: -114.780386 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: 2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -173.105344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.105344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.105344 (E_RNA) where: Base-Base interactions energy: -61.380 where: short stacking energy: -46.652 Base-Backbone interact. energy: 2.588 local terms energy: -114.313129 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: 9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -615.552223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.552223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.552223 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -164.708 Base-Backbone interact. energy: -1.134 local terms energy: -202.433472 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -595.920666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.920666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920666 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -187.290 Base-Backbone interact. energy: -0.216 local terms energy: -218.565035 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -55.878 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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -538.364126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.364126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.364126 (E_RNA) where: Base-Base interactions energy: -345.550 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.293 local terms energy: -192.521389 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.370 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -555.101277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101277 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.199 local terms energy: -193.614626 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -47.231 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -443.734100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.734100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.734100 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -128.863 Base-Backbone interact. energy: 0.596 local terms energy: -172.727460 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -380.584601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.584601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.584601 (E_RNA) where: Base-Base interactions energy: -222.490 where: short stacking energy: -84.432 Base-Backbone interact. energy: -1.231 local terms energy: -156.864060 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -271.252302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.252302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.252302 (E_RNA) where: Base-Base interactions energy: -134.057 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.931 local terms energy: -136.263683 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -241.477082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.477082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.477082 (E_RNA) where: Base-Base interactions energy: -102.517 where: short stacking energy: -56.497 Base-Backbone interact. energy: -0.982 local terms energy: -137.978898 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -175.677335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.677335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.677335 (E_RNA) where: Base-Base interactions energy: -65.884 where: short stacking energy: -37.624 Base-Backbone interact. energy: 1.022 local terms energy: -110.815751 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: 6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -172.255173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.255173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.255173 (E_RNA) where: Base-Base interactions energy: -56.425 where: short stacking energy: -45.527 Base-Backbone interact. energy: 0.301 local terms energy: -116.130769 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -628.634204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.634204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.634204 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -174.093 Base-Backbone interact. energy: -1.541 local terms energy: -220.166468 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -606.149218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.149218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149218 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -189.646 Base-Backbone interact. energy: -2.355 local terms energy: -228.430197 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -572.788675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788675 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.350 local terms energy: -193.274765 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -54.467 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: 40 Temperature: 1.050000 Total energy: -528.750677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.750677 (E_RNA) where: Base-Base interactions energy: -335.193 where: short stacking energy: -153.171 Base-Backbone interact. energy: 1.072 local terms energy: -194.629486 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -436.064131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.064131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.064131 (E_RNA) where: Base-Base interactions energy: -275.181 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.315 local terms energy: -160.567952 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -369.493299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.493299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493299 (E_RNA) where: Base-Base interactions energy: -240.017 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.618 local terms energy: -128.858485 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -20.822 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -269.713800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.713800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.713800 (E_RNA) where: Base-Base interactions energy: -125.573 where: short stacking energy: -70.421 Base-Backbone interact. energy: 0.269 local terms energy: -144.410103 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -186.743985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.743985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.743985 (E_RNA) where: Base-Base interactions energy: -54.583 where: short stacking energy: -40.388 Base-Backbone interact. energy: -0.460 local terms energy: -131.701528 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.440 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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -174.317468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.317468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.317468 (E_RNA) where: Base-Base interactions energy: -57.801 where: short stacking energy: -39.847 Base-Backbone interact. energy: -1.080 local terms energy: -115.436036 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: 4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -177.375583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.375583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.375583 (E_RNA) where: Base-Base interactions energy: -68.189 where: short stacking energy: -39.293 Base-Backbone interact. energy: -2.236 local terms energy: -106.950440 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: 11.412 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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -616.866050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.866050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.866050 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.229 local terms energy: -214.418550 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -56.886 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -586.685152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685152 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.319 local terms energy: -206.585538 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -578.987425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987425 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -185.387 Base-Backbone interact. energy: 0.065 local terms energy: -198.249546 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -503.788585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.788585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788585 (E_RNA) where: Base-Base interactions energy: -320.199 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.117 local terms energy: -183.472159 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -44.903 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -436.495939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.495939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.495939 (E_RNA) where: Base-Base interactions energy: -273.230 where: short stacking energy: -111.961 Base-Backbone interact. energy: 2.051 local terms energy: -165.316794 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -25.460 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: 41 Temperature: 1.150000 Total energy: -385.079394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.079394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079394 (E_RNA) where: Base-Base interactions energy: -231.633 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.963 local terms energy: -152.483428 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -18.358 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: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -261.258643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.258643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.258643 (E_RNA) where: Base-Base interactions energy: -112.698 where: short stacking energy: -73.650 Base-Backbone interact. energy: -1.248 local terms energy: -147.312487 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -10.236 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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -195.978280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.978280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.978280 (E_RNA) where: Base-Base interactions energy: -94.224 where: short stacking energy: -56.972 Base-Backbone interact. energy: 0.068 local terms energy: -101.822257 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -13.203 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: 41 Temperature: 1.300000 Total energy: -185.588352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.588352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.588352 (E_RNA) where: Base-Base interactions energy: -64.300 where: short stacking energy: -53.775 Base-Backbone interact. energy: -0.889 local terms energy: -120.399285 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -168.539152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.539152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.539152 (E_RNA) where: Base-Base interactions energy: -52.335 where: short stacking energy: -43.386 Base-Backbone interact. energy: 0.318 local terms energy: -116.522114 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: 4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -614.069992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.069992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.069992 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -168.789 Base-Backbone interact. energy: -1.946 local terms energy: -207.936948 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -588.568120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568120 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -184.358 Base-Backbone interact. energy: -0.254 local terms energy: -216.502134 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -36.111 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: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -557.295603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295603 (E_RNA) where: Base-Base interactions energy: -359.796 where: short stacking energy: -182.270 Base-Backbone interact. energy: -0.333 local terms energy: -197.166883 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -543.238779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.238779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.238779 (E_RNA) where: Base-Base interactions energy: -346.731 where: short stacking energy: -163.955 Base-Backbone interact. energy: -1.024 local terms energy: -195.483876 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -55.136 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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -414.906106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.906106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.906106 (E_RNA) where: Base-Base interactions energy: -254.224 where: short stacking energy: -125.917 Base-Backbone interact. energy: 0.907 local terms energy: -161.589515 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -375.756628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.756628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.756628 (E_RNA) where: Base-Base interactions energy: -221.938 where: short stacking energy: -120.165 Base-Backbone interact. energy: 0.804 local terms energy: -154.622529 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -254.354834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.354834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.354834 (E_RNA) where: Base-Base interactions energy: -119.621 where: short stacking energy: -80.339 Base-Backbone interact. energy: -0.530 local terms energy: -134.203487 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -226.494660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.494660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.494660 (E_RNA) where: Base-Base interactions energy: -99.050 where: short stacking energy: -59.398 Base-Backbone interact. energy: -1.013 local terms energy: -126.432093 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -196.480260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.480260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.480260 (E_RNA) where: Base-Base interactions energy: -73.527 where: short stacking energy: -45.954 Base-Backbone interact. energy: -1.509 local terms energy: -121.444534 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -2.661 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: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -156.730840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.730840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.730840 (E_RNA) where: Base-Base interactions energy: -49.965 where: short stacking energy: -40.843 Base-Backbone interact. energy: -1.273 local terms energy: -105.493017 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -22.523 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -625.945534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.945534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.945534 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -175.427 Base-Backbone interact. energy: 0.213 local terms energy: -215.792516 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -590.799403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.799403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799403 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -172.870 Base-Backbone interact. energy: -0.235 local terms energy: -205.715684 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -570.164306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164306 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.395 local terms energy: -187.451675 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -48.647 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -554.391583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.391583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391583 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -159.621 Base-Backbone interact. energy: -1.022 local terms energy: -194.029225 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -45.633 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -464.450070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.450070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.450070 (E_RNA) where: Base-Base interactions energy: -293.998 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.549 local terms energy: -169.902491 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -29.956 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: 43 Temperature: 1.150000 Total energy: -328.980299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.980299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.980299 (E_RNA) where: Base-Base interactions energy: -178.809 where: short stacking energy: -98.287 Base-Backbone interact. energy: 3.058 local terms energy: -153.229414 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -16.985 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: 43 Temperature: 1.200000 Total energy: -213.738605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.738605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.738605 (E_RNA) where: Base-Base interactions energy: -66.960 where: short stacking energy: -56.114 Base-Backbone interact. energy: -1.006 local terms energy: -145.772504 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -214.081292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.081292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.081292 (E_RNA) where: Base-Base interactions energy: -82.146 where: short stacking energy: -61.584 Base-Backbone interact. energy: -1.706 local terms energy: -130.229902 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -215.856758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.856758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.856758 (E_RNA) where: Base-Base interactions energy: -106.718 where: short stacking energy: -63.674 Base-Backbone interact. energy: 5.347 local terms energy: -114.485221 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: 8.300 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -171.489006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.489006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.489006 (E_RNA) where: Base-Base interactions energy: -69.772 where: short stacking energy: -38.348 Base-Backbone interact. energy: -0.517 local terms energy: -101.199866 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: 9.362 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -605.091681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.091681 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -180.457 Base-Backbone interact. energy: -0.874 local terms energy: -213.993314 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -31.781 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: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -615.667279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.667279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.667279 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -163.818 Base-Backbone interact. energy: -2.238 local terms energy: -217.864302 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -558.891106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.891106 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -168.092 Base-Backbone interact. energy: 0.160 local terms energy: -203.916642 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -554.366308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366308 (E_RNA) where: Base-Base interactions energy: -345.927 where: short stacking energy: -167.970 Base-Backbone interact. energy: -1.720 local terms energy: -206.719331 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -51.234 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -439.335435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.335435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.335435 (E_RNA) where: Base-Base interactions energy: -275.397 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.432 local terms energy: -163.506848 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -27.656 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: 44 Temperature: 1.150000 Total energy: -346.008517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.008517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.008517 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.341 local terms energy: -150.891472 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -21.693 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -216.001100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.001100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.001100 (E_RNA) where: Base-Base interactions energy: -84.860 where: short stacking energy: -57.212 Base-Backbone interact. energy: 1.594 local terms energy: -132.734461 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -194.123049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.123049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.123049 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -48.004 Base-Backbone interact. energy: -0.308 local terms energy: -126.753431 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -15.791 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -208.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.059694 (E_RNA) where: Base-Base interactions energy: -91.885 where: short stacking energy: -46.126 Base-Backbone interact. energy: -0.298 local terms energy: -115.876361 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -181.888345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.888345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.888345 (E_RNA) where: Base-Base interactions energy: -45.587 where: short stacking energy: -36.513 Base-Backbone interact. energy: 0.697 local terms energy: -136.997806 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -21.797 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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -616.078783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.078783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.078783 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -192.011 Base-Backbone interact. energy: 0.284 local terms energy: -212.472035 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -57.265 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -605.664798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.664798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664798 (E_RNA) where: Base-Base interactions energy: -404.394 where: short stacking energy: -152.226 Base-Backbone interact. energy: -2.694 local terms energy: -198.577732 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -51.946 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: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -547.262358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.262358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.262358 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.526 local terms energy: -190.827456 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.687 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -571.825263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825263 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.466 local terms energy: -202.022143 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -462.158304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.158304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.158304 (E_RNA) where: Base-Base interactions energy: -293.688 where: short stacking energy: -112.621 Base-Backbone interact. energy: 0.972 local terms energy: -169.441815 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -26.656 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -357.163765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.163765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.163765 (E_RNA) where: Base-Base interactions energy: -206.409 where: short stacking energy: -99.814 Base-Backbone interact. energy: 0.562 local terms energy: -151.316947 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -248.995179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.995179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.995179 (E_RNA) where: Base-Base interactions energy: -107.969 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.611 local terms energy: -140.414509 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -204.784784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.784784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.784784 (E_RNA) where: Base-Base interactions energy: -74.414 where: short stacking energy: -62.125 Base-Backbone interact. energy: -0.329 local terms energy: -130.041690 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -203.687208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.687208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.687208 (E_RNA) where: Base-Base interactions energy: -61.448 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.787 local terms energy: -141.452222 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -158.664841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.664841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.664841 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -40.362 Base-Backbone interact. energy: -0.053 local terms energy: -101.224227 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: 5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -614.948268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.948268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.948268 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -180.276 Base-Backbone interact. energy: -0.654 local terms energy: -200.594218 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -585.666173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666173 (E_RNA) where: Base-Base interactions energy: -383.092 where: short stacking energy: -169.438 Base-Backbone interact. energy: 0.895 local terms energy: -203.469485 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.333 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -562.117482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.117482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117482 (E_RNA) where: Base-Base interactions energy: -342.007 where: short stacking energy: -153.508 Base-Backbone interact. energy: 1.302 local terms energy: -221.412222 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -532.950301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.950301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.950301 (E_RNA) where: Base-Base interactions energy: -337.170 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.450 local terms energy: -195.330620 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -482.886594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.886594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886594 (E_RNA) where: Base-Base interactions energy: -310.363 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.511 local terms energy: -172.012916 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -41.870 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -388.474856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.474856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.474856 (E_RNA) where: Base-Base interactions energy: -215.637 where: short stacking energy: -105.135 Base-Backbone interact. energy: -1.525 local terms energy: -171.312929 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -22.352 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -218.770746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.770746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.770746 (E_RNA) where: Base-Base interactions energy: -99.718 where: short stacking energy: -70.865 Base-Backbone interact. energy: 2.639 local terms energy: -121.691136 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -206.526583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.526583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.526583 (E_RNA) where: Base-Base interactions energy: -97.872 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.418 local terms energy: -108.236299 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -189.800723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.800723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.800723 (E_RNA) where: Base-Base interactions energy: -61.994 where: short stacking energy: -61.994 Base-Backbone interact. energy: -0.414 local terms energy: -127.392640 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -163.411359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.411359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.411359 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -31.556 Base-Backbone interact. energy: -1.064 local terms energy: -109.407561 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -625.787080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.787080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.787080 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -177.529 Base-Backbone interact. energy: -0.987 local terms energy: -210.578327 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -55.047 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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -564.279010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279010 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.628 local terms energy: -195.617242 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -550.722781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.722781 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.412 local terms energy: -191.634196 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -52.428 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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -533.677725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.677725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.677725 (E_RNA) where: Base-Base interactions energy: -346.441 where: short stacking energy: -148.345 Base-Backbone interact. energy: -0.119 local terms energy: -187.118231 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -411.146316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.146316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.146316 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -109.802 Base-Backbone interact. energy: -0.402 local terms energy: -158.466054 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -384.131297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.131297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.131297 (E_RNA) where: Base-Base interactions energy: -228.579 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.284 local terms energy: -155.267375 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -214.823808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.823808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.823808 (E_RNA) where: Base-Base interactions energy: -95.936 where: short stacking energy: -60.069 Base-Backbone interact. energy: -1.125 local terms energy: -117.762778 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: 5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -217.802811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.802811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.802811 (E_RNA) where: Base-Base interactions energy: -104.728 where: short stacking energy: -53.673 Base-Backbone interact. energy: -1.044 local terms energy: -112.030267 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: 8.672 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -167.049686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.049686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.049686 (E_RNA) where: Base-Base interactions energy: -56.244 where: short stacking energy: -50.715 Base-Backbone interact. energy: -0.829 local terms energy: -109.976886 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -163.503035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.503035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.503035 (E_RNA) where: Base-Base interactions energy: -58.014 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.239 local terms energy: -105.250917 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: 5.008 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -601.065833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065833 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -168.419 Base-Backbone interact. energy: -5.112 local terms energy: -208.115167 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -552.624056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.624056 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -179.612 Base-Backbone interact. energy: 0.220 local terms energy: -204.423623 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -568.334784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334784 (E_RNA) where: Base-Base interactions energy: -366.386 where: short stacking energy: -172.105 Base-Backbone interact. energy: 0.720 local terms energy: -202.669046 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -516.256540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.256540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.256540 (E_RNA) where: Base-Base interactions energy: -313.365 where: short stacking energy: -143.465 Base-Backbone interact. energy: -1.146 local terms energy: -201.745374 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.191 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -429.097066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.097066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.097066 (E_RNA) where: Base-Base interactions energy: -265.371 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.492 local terms energy: -163.234789 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -28.215 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -375.620960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.620960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.620960 (E_RNA) where: Base-Base interactions energy: -227.029 where: short stacking energy: -101.550 Base-Backbone interact. energy: -1.172 local terms energy: -147.419531 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.381 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -243.961855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.961855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.961855 (E_RNA) where: Base-Base interactions energy: -115.348 where: short stacking energy: -72.797 Base-Backbone interact. energy: -1.456 local terms energy: -127.158551 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -195.542481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.542481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.542481 (E_RNA) where: Base-Base interactions energy: -65.469 where: short stacking energy: -55.635 Base-Backbone interact. energy: 0.280 local terms energy: -130.353382 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -186.606922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.606922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.606922 (E_RNA) where: Base-Base interactions energy: -55.413 where: short stacking energy: -42.339 Base-Backbone interact. energy: 0.185 local terms energy: -131.378346 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -19.003 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: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -173.971492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.971492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.971492 (E_RNA) where: Base-Base interactions energy: -70.781 where: short stacking energy: -49.546 Base-Backbone interact. energy: -0.188 local terms energy: -103.002549 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -608.638195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.638195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.638195 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.982 local terms energy: -209.476786 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -53.758 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -592.488941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.488941 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.545 local terms energy: -208.446450 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -36.217 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -536.376355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.376355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.376355 (E_RNA) where: Base-Base interactions energy: -333.389 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.435 local terms energy: -202.552358 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -544.458882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458882 (E_RNA) where: Base-Base interactions energy: -333.726 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.176 local terms energy: -210.557518 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -416.230047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.230047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230047 (E_RNA) where: Base-Base interactions energy: -248.323 where: short stacking energy: -118.908 Base-Backbone interact. energy: -2.380 local terms energy: -165.526456 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -357.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.883263 (E_RNA) where: Base-Base interactions energy: -190.827 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.735 local terms energy: -166.320723 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -253.052129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.052129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.052129 (E_RNA) where: Base-Base interactions energy: -120.639 where: short stacking energy: -77.311 Base-Backbone interact. energy: -2.550 local terms energy: -129.863575 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -198.896210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.896210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.896210 (E_RNA) where: Base-Base interactions energy: -96.966 where: short stacking energy: -61.158 Base-Backbone interact. energy: 0.107 local terms energy: -102.036541 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: 11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -188.068705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.068705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.068705 (E_RNA) where: Base-Base interactions energy: -60.141 where: short stacking energy: -43.101 Base-Backbone interact. energy: -1.277 local terms energy: -126.650776 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -180.843201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.843201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.843201 (E_RNA) where: Base-Base interactions energy: -62.093 where: short stacking energy: -52.369 Base-Backbone interact. energy: -1.058 local terms energy: -117.691564 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -621.644210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.644210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.644210 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -171.246 Base-Backbone interact. energy: 0.598 local terms energy: -205.573949 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -58.321 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -581.804584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804584 (E_RNA) where: Base-Base interactions energy: -381.877 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.062 local terms energy: -199.865094 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -22.253 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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -570.541157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.541157 (E_RNA) where: Base-Base interactions energy: -368.070 where: short stacking energy: -170.014 Base-Backbone interact. energy: -4.697 local terms energy: -197.774579 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -512.121265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.121265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.121265 (E_RNA) where: Base-Base interactions energy: -320.706 where: short stacking energy: -151.221 Base-Backbone interact. energy: 2.028 local terms energy: -193.443346 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -431.163969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.163969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.163969 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -120.167 Base-Backbone interact. energy: -1.133 local terms energy: -165.454795 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -393.245847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.245847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.245847 (E_RNA) where: Base-Base interactions energy: -227.634 where: short stacking energy: -126.194 Base-Backbone interact. energy: -1.247 local terms energy: -164.364803 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -275.166150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.166150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.166150 (E_RNA) where: Base-Base interactions energy: -134.394 where: short stacking energy: -86.241 Base-Backbone interact. energy: 0.030 local terms energy: -140.802124 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -192.861370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.861370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.861370 (E_RNA) where: Base-Base interactions energy: -69.615 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.789 local terms energy: -122.457603 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: 4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -184.425553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.425553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.425553 (E_RNA) where: Base-Base interactions energy: -60.435 where: short stacking energy: -45.064 Base-Backbone interact. energy: 1.001 local terms energy: -124.991510 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -175.516751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.516751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.516751 (E_RNA) where: Base-Base interactions energy: -52.484 where: short stacking energy: -52.677 Base-Backbone interact. energy: -0.588 local terms energy: -122.444304 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -629.326787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.326787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.326787 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -169.413 Base-Backbone interact. energy: 0.041 local terms energy: -208.422659 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -583.332705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332705 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -180.448 Base-Backbone interact. energy: -0.786 local terms energy: -212.853353 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -578.662126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.662126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662126 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -162.992 Base-Backbone interact. energy: -1.653 local terms energy: -204.654573 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -51.363 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -518.782506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.782506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.782506 (E_RNA) where: Base-Base interactions energy: -333.062 where: short stacking energy: -143.567 Base-Backbone interact. energy: -2.062 local terms energy: -183.658211 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -38.729 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -407.125470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.125470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.125470 (E_RNA) where: Base-Base interactions energy: -237.384 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.996 local terms energy: -168.745101 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -30.076 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -364.073425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.073425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.073425 (E_RNA) where: Base-Base interactions energy: -214.129 where: short stacking energy: -109.669 Base-Backbone interact. energy: -1.133 local terms energy: -148.811185 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -13.659 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -287.199339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.199339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.199339 (E_RNA) where: Base-Base interactions energy: -140.008 where: short stacking energy: -66.461 Base-Backbone interact. energy: -0.728 local terms energy: -146.463390 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -195.438564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.438564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.438564 (E_RNA) where: Base-Base interactions energy: -63.522 where: short stacking energy: -54.839 Base-Backbone interact. energy: 2.092 local terms energy: -134.008734 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -8.018 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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -189.297217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.297217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.297217 (E_RNA) where: Base-Base interactions energy: -75.134 where: short stacking energy: -60.763 Base-Backbone interact. energy: -0.713 local terms energy: -113.450058 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -205.934836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.934836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.934836 (E_RNA) where: Base-Base interactions energy: -83.981 where: short stacking energy: -49.063 Base-Backbone interact. energy: -1.318 local terms energy: -120.635568 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: 1.157 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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -622.492992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.492992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.492992 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.873 local terms energy: -209.213008 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -59.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -589.782665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.782665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.782665 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -181.303 Base-Backbone interact. energy: -0.244 local terms energy: -202.176588 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -50.852 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -602.954148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954148 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -177.367 Base-Backbone interact. energy: -0.699 local terms energy: -205.515980 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -55.377 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -510.234408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.234408 (E_RNA) where: Base-Base interactions energy: -318.376 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.935 local terms energy: -190.923599 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -44.574 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -426.754203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.754203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.754203 (E_RNA) where: Base-Base interactions energy: -249.851 where: short stacking energy: -123.666 Base-Backbone interact. energy: -0.565 local terms energy: -176.338301 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -389.302563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.302563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.302563 (E_RNA) where: Base-Base interactions energy: -234.403 where: short stacking energy: -108.712 Base-Backbone interact. energy: 3.998 local terms energy: -158.897343 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -286.167423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.167423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.167423 (E_RNA) where: Base-Base interactions energy: -134.901 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.639 local terms energy: -150.628140 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -16.297 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -218.323631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.323631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.323631 (E_RNA) where: Base-Base interactions energy: -105.613 where: short stacking energy: -74.526 Base-Backbone interact. energy: 3.730 local terms energy: -116.440828 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -230.248945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.248945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.248945 (E_RNA) where: Base-Base interactions energy: -98.182 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.811 local terms energy: -131.255664 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -18.249 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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -155.962191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.962191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.962191 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.705 local terms energy: -112.034943 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -635.594722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.594722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.594722 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -193.166 Base-Backbone interact. energy: -0.415 local terms energy: -198.546197 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -56.173 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -594.927259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927259 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -183.316 Base-Backbone interact. energy: 0.276 local terms energy: -207.798596 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -31.411 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -586.384217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384217 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -162.592 Base-Backbone interact. energy: -1.027 local terms energy: -212.099802 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -509.846446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.846446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.846446 (E_RNA) where: Base-Base interactions energy: -321.861 where: short stacking energy: -158.684 Base-Backbone interact. energy: 0.921 local terms energy: -188.906477 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -39.534 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -409.811566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.811566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.811566 (E_RNA) where: Base-Base interactions energy: -248.871 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.822 local terms energy: -160.118312 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -382.147954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.147954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.147954 (E_RNA) where: Base-Base interactions energy: -235.681 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.421 local terms energy: -146.046212 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -13.197 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -292.583397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.583397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.583397 (E_RNA) where: Base-Base interactions energy: -141.478 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.315 local terms energy: -150.789812 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -225.385525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.385525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.385525 (E_RNA) where: Base-Base interactions energy: -100.598 where: short stacking energy: -65.140 Base-Backbone interact. energy: 5.447 local terms energy: -130.234628 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -206.646818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.646818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.646818 (E_RNA) where: Base-Base interactions energy: -60.693 where: short stacking energy: -49.854 Base-Backbone interact. energy: -1.104 local terms energy: -144.850554 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.992 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -165.823839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.823839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.823839 (E_RNA) where: Base-Base interactions energy: -72.646 where: short stacking energy: -32.289 Base-Backbone interact. energy: 1.716 local terms energy: -94.893304 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: 22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -617.151352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.151352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.151352 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -167.376 Base-Backbone interact. energy: 1.489 local terms energy: -201.619198 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -25.465 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: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -591.005100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005100 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.735 local terms energy: -206.385454 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -557.849876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849876 (E_RNA) where: Base-Base interactions energy: -365.251 where: short stacking energy: -165.643 Base-Backbone interact. energy: 0.627 local terms energy: -193.225815 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -521.425042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.425042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.425042 (E_RNA) where: Base-Base interactions energy: -320.137 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.940 local terms energy: -200.347866 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -460.854813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.854813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.854813 (E_RNA) where: Base-Base interactions energy: -278.245 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.923 local terms energy: -181.687119 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.070 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -402.779353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.779353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.779353 (E_RNA) where: Base-Base interactions energy: -241.394 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.689 local terms energy: -160.696341 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -309.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.947149 (E_RNA) where: Base-Base interactions energy: -170.543 where: short stacking energy: -82.424 Base-Backbone interact. energy: 1.254 local terms energy: -140.657895 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -20.050 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -271.339310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.339310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.339310 (E_RNA) where: Base-Base interactions energy: -142.150 where: short stacking energy: -94.205 Base-Backbone interact. energy: 2.160 local terms energy: -131.348673 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -21.840 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -188.294684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.294684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.294684 (E_RNA) where: Base-Base interactions energy: -66.362 where: short stacking energy: -56.659 Base-Backbone interact. energy: 0.389 local terms energy: -122.321399 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: 7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -165.831585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.831585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.831585 (E_RNA) where: Base-Base interactions energy: -55.077 where: short stacking energy: -50.151 Base-Backbone interact. energy: 7.069 local terms energy: -117.823764 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: 3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -638.418858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.418858 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -188.040 Base-Backbone interact. energy: -0.249 local terms energy: -205.012673 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -53.361 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -586.544859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544859 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.114 local terms energy: -193.725889 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -53.066 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -556.188596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.188596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188596 (E_RNA) where: Base-Base interactions energy: -365.374 where: short stacking energy: -155.969 Base-Backbone interact. energy: 0.778 local terms energy: -191.593019 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -536.899200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.899200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899200 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -156.678 Base-Backbone interact. energy: -1.276 local terms energy: -193.533249 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -448.786472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.786472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.786472 (E_RNA) where: Base-Base interactions energy: -276.160 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.734 local terms energy: -171.892427 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -353.104343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.104343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.104343 (E_RNA) where: Base-Base interactions energy: -190.769 where: short stacking energy: -112.024 Base-Backbone interact. energy: -1.686 local terms energy: -160.649886 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -340.275772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.275772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.275772 (E_RNA) where: Base-Base interactions energy: -204.560 where: short stacking energy: -91.292 Base-Backbone interact. energy: -0.489 local terms energy: -135.227194 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -206.407626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.407626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.407626 (E_RNA) where: Base-Base interactions energy: -75.148 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.574 local terms energy: -130.685045 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -9.296 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -280.562803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.562803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.562803 (E_RNA) where: Base-Base interactions energy: -135.936 where: short stacking energy: -82.316 Base-Backbone interact. energy: -0.987 local terms energy: -143.639555 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -156.776216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.776216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.776216 (E_RNA) where: Base-Base interactions energy: -50.255 where: short stacking energy: -38.748 Base-Backbone interact. energy: 1.255 local terms energy: -107.776533 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: 7.269 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: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -637.467831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.467831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.467831 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -182.934 Base-Backbone interact. energy: -2.252 local terms energy: -199.715057 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -598.962811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.962811 (E_RNA) where: Base-Base interactions energy: -386.850 where: short stacking energy: -184.821 Base-Backbone interact. energy: -0.615 local terms energy: -211.498456 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -579.143919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143919 (E_RNA) where: Base-Base interactions energy: -372.280 where: short stacking energy: -175.651 Base-Backbone interact. energy: -0.436 local terms energy: -206.428154 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -26.756 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -526.752678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.752678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.752678 (E_RNA) where: Base-Base interactions energy: -339.170 where: short stacking energy: -145.518 Base-Backbone interact. energy: 0.558 local terms energy: -188.139996 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -432.001469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.001469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.001469 (E_RNA) where: Base-Base interactions energy: -249.303 where: short stacking energy: -132.526 Base-Backbone interact. energy: 0.638 local terms energy: -183.337247 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -33.251 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -302.019989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019989 (E_RNA) where: Base-Base interactions energy: -152.169 where: short stacking energy: -73.860 Base-Backbone interact. energy: -1.259 local terms energy: -148.591713 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -7.221 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -335.664808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.664808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.664808 (E_RNA) where: Base-Base interactions energy: -189.047 where: short stacking energy: -95.391 Base-Backbone interact. energy: -0.272 local terms energy: -146.345499 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -212.052279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.052279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.052279 (E_RNA) where: Base-Base interactions energy: -88.989 where: short stacking energy: -66.278 Base-Backbone interact. energy: 1.300 local terms energy: -124.363607 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -193.429853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.429853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.429853 (E_RNA) where: Base-Base interactions energy: -76.329 where: short stacking energy: -56.540 Base-Backbone interact. energy: -1.039 local terms energy: -116.062087 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -171.272138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.272138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.272138 (E_RNA) where: Base-Base interactions energy: -60.209 where: short stacking energy: -42.493 Base-Backbone interact. energy: 0.839 local terms energy: -111.902177 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -18.320 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: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -641.154449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.154449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.154449 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -176.985 Base-Backbone interact. energy: 2.099 local terms energy: -206.826884 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -598.284492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284492 (E_RNA) where: Base-Base interactions energy: -392.093 where: short stacking energy: -192.655 Base-Backbone interact. energy: -0.204 local terms energy: -205.987685 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -61.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -580.076923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.076923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076923 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -172.732 Base-Backbone interact. energy: -1.031 local terms energy: -210.840424 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -513.442987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442987 (E_RNA) where: Base-Base interactions energy: -321.549 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.742 local terms energy: -191.152307 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -427.870776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.870776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.870776 (E_RNA) where: Base-Base interactions energy: -258.058 where: short stacking energy: -123.903 Base-Backbone interact. energy: -1.058 local terms energy: -168.755360 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -23.807 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -379.550129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.550129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.550129 (E_RNA) where: Base-Base interactions energy: -221.923 where: short stacking energy: -115.131 Base-Backbone interact. energy: 0.080 local terms energy: -157.707580 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -22.852 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -304.639744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.639744 (E_RNA) where: Base-Base interactions energy: -166.290 where: short stacking energy: -79.908 Base-Backbone interact. energy: -1.010 local terms energy: -137.339997 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -205.235127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.235127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.235127 (E_RNA) where: Base-Base interactions energy: -78.270 where: short stacking energy: -55.681 Base-Backbone interact. energy: 0.626 local terms energy: -127.590438 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -2.630 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -175.974690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.974690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.974690 (E_RNA) where: Base-Base interactions energy: -71.287 where: short stacking energy: -46.040 Base-Backbone interact. energy: -2.678 local terms energy: -102.009306 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -170.539351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.539351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.539351 (E_RNA) where: Base-Base interactions energy: -37.631 where: short stacking energy: -37.443 Base-Backbone interact. energy: -0.519 local terms energy: -132.389834 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -636.575051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.575051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.575051 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -179.122 Base-Backbone interact. energy: 0.344 local terms energy: -211.770882 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -53.796 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -577.308527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.308527 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -168.241 Base-Backbone interact. energy: 1.933 local terms energy: -203.397307 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -54.345 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: 58 Temperature: 1.000000 Total energy: -570.449774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.449774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.449774 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.208 local terms energy: -198.407314 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.426 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -530.463915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463915 (E_RNA) where: Base-Base interactions energy: -332.099 where: short stacking energy: -157.679 Base-Backbone interact. energy: -1.561 local terms energy: -196.803997 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -436.703223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.703223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.703223 (E_RNA) where: Base-Base interactions energy: -262.317 where: short stacking energy: -134.439 Base-Backbone interact. energy: -1.168 local terms energy: -173.218570 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -318.439613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.439613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.439613 (E_RNA) where: Base-Base interactions energy: -174.173 where: short stacking energy: -95.428 Base-Backbone interact. energy: -0.759 local terms energy: -143.507614 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -307.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.584408 (E_RNA) where: Base-Base interactions energy: -177.738 where: short stacking energy: -91.672 Base-Backbone interact. energy: -1.035 local terms energy: -128.811525 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -199.582043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.582043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.582043 (E_RNA) where: Base-Base interactions energy: -87.752 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.623 local terms energy: -111.207117 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -2.987 tors. eta vs tors. theta energy: -8.164 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -174.375662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.375662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.375662 (E_RNA) where: Base-Base interactions energy: -67.360 where: short stacking energy: -52.844 Base-Backbone interact. energy: -0.825 local terms energy: -106.190311 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: 3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -168.620197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.620197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.620197 (E_RNA) where: Base-Base interactions energy: -50.859 where: short stacking energy: -26.087 Base-Backbone interact. energy: 0.334 local terms energy: -118.095217 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: 8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -642.911999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.911999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.911999 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -177.677 Base-Backbone interact. energy: -1.496 local terms energy: -207.317773 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -593.385597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385597 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -184.271 Base-Backbone interact. energy: 1.175 local terms energy: -207.183982 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -54.889 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -579.990881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990881 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -180.714 Base-Backbone interact. energy: -0.015 local terms energy: -201.629559 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -469.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.949045 (E_RNA) where: Base-Base interactions energy: -284.144 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.203 local terms energy: -185.602125 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -37.352 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -435.611252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.611252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.611252 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -124.729 Base-Backbone interact. energy: 0.162 local terms energy: -171.297281 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -311.689731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.689731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.689731 (E_RNA) where: Base-Base interactions energy: -164.388 where: short stacking energy: -87.084 Base-Backbone interact. energy: -1.244 local terms energy: -146.057201 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -12.865 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: 59 Temperature: 1.200000 Total energy: -267.210393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.210393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.210393 (E_RNA) where: Base-Base interactions energy: -141.813 where: short stacking energy: -77.272 Base-Backbone interact. energy: -0.458 local terms energy: -124.940206 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -181.748306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.748306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.748306 (E_RNA) where: Base-Base interactions energy: -75.917 where: short stacking energy: -54.854 Base-Backbone interact. energy: 0.914 local terms energy: -106.745421 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: 8.875 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -172.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.355416 (E_RNA) where: Base-Base interactions energy: -73.939 where: short stacking energy: -61.258 Base-Backbone interact. energy: 0.237 local terms energy: -98.653552 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -4.850 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: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -164.322676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.322676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.322676 (E_RNA) where: Base-Base interactions energy: -47.300 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.317 local terms energy: -116.705275 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -11.222 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: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -647.559530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.559530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.559530 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -182.037 Base-Backbone interact. energy: -0.694 local terms energy: -214.530869 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -594.547231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547231 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -175.531 Base-Backbone interact. energy: 2.259 local terms energy: -207.606614 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -55.970 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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -579.559254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.559254 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -180.922 Base-Backbone interact. energy: -2.369 local terms energy: -195.141202 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -495.365291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.365291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.365291 (E_RNA) where: Base-Base interactions energy: -319.709 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.638 local terms energy: -175.017874 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -41.605 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: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -439.027200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.027200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.027200 (E_RNA) where: Base-Base interactions energy: -267.460 where: short stacking energy: -134.963 Base-Backbone interact. energy: 0.394 local terms energy: -171.960799 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -32.837 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -306.420882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.420882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.420882 (E_RNA) where: Base-Base interactions energy: -154.893 where: short stacking energy: -81.582 Base-Backbone interact. energy: -1.534 local terms energy: -149.994077 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -18.393 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -289.343563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.343563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.343563 (E_RNA) where: Base-Base interactions energy: -144.298 where: short stacking energy: -73.657 Base-Backbone interact. energy: -0.039 local terms energy: -145.006579 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -21.925 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: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -201.526405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.526405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.526405 (E_RNA) where: Base-Base interactions energy: -82.660 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.831 local terms energy: -118.035044 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: 6.693 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -180.145503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.145503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.145503 (E_RNA) where: Base-Base interactions energy: -54.138 where: short stacking energy: -43.769 Base-Backbone interact. energy: 3.850 local terms energy: -129.857425 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: 4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -165.083908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.083908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.083908 (E_RNA) where: Base-Base interactions energy: -52.848 where: short stacking energy: -47.370 Base-Backbone interact. energy: 1.906 local terms energy: -114.142566 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -15.313 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -639.415395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.415395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.415395 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -193.019 Base-Backbone interact. energy: -2.876 local terms energy: -213.013185 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -60.189 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -588.176196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176196 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -182.135 Base-Backbone interact. energy: -0.273 local terms energy: -190.955452 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -52.051 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -587.382761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.382761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382761 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.757 local terms energy: -208.529066 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -49.573 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -491.261792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.261792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261792 (E_RNA) where: Base-Base interactions energy: -296.037 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.274 local terms energy: -194.950363 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -440.707058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.707058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.707058 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.360 local terms energy: -182.809073 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -317.970502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.970502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.970502 (E_RNA) where: Base-Base interactions energy: -171.996 where: short stacking energy: -77.772 Base-Backbone interact. energy: -2.557 local terms energy: -143.416884 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -293.551256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.551256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.551256 (E_RNA) where: Base-Base interactions energy: -163.246 where: short stacking energy: -96.261 Base-Backbone interact. energy: -1.296 local terms energy: -129.008745 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -18.606 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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -192.537413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.537413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.537413 (E_RNA) where: Base-Base interactions energy: -71.352 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.370 local terms energy: -120.816311 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -169.101938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.101938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.101938 (E_RNA) where: Base-Base interactions energy: -41.763 where: short stacking energy: -35.441 Base-Backbone interact. energy: -0.483 local terms energy: -126.855935 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: 0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -160.873981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.873981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.873981 (E_RNA) where: Base-Base interactions energy: -62.547 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.585 local terms energy: -97.742011 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: 3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -638.836792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.836792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.836792 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.675 local terms energy: -212.629156 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -605.610465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.610465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.610465 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -186.431 Base-Backbone interact. energy: -2.009 local terms energy: -208.931887 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -594.561599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561599 (E_RNA) where: Base-Base interactions energy: -377.811 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.605 local terms energy: -216.146297 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -59.539 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -493.289790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.289790 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.094 local terms energy: -179.539991 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -423.739754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.739754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.739754 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -113.887 Base-Backbone interact. energy: -1.072 local terms energy: -176.176418 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -26.724 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: 62 Temperature: 1.150000 Total energy: -301.848726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.848726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.848726 (E_RNA) where: Base-Base interactions energy: -173.127 where: short stacking energy: -95.738 Base-Backbone interact. energy: -1.240 local terms energy: -127.482196 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -287.288093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.288093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.288093 (E_RNA) where: Base-Base interactions energy: -144.239 where: short stacking energy: -84.351 Base-Backbone interact. energy: -0.561 local terms energy: -142.487356 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -14.570 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -224.314834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.314834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.314834 (E_RNA) where: Base-Base interactions energy: -106.751 where: short stacking energy: -61.503 Base-Backbone interact. energy: -1.491 local terms energy: -116.073349 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -4.170 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -187.728923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.728923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.728923 (E_RNA) where: Base-Base interactions energy: -72.270 where: short stacking energy: -56.114 Base-Backbone interact. energy: 1.958 local terms energy: -117.416506 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -12.221 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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -173.938985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.938985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.938985 (E_RNA) where: Base-Base interactions energy: -61.624 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.790 local terms energy: -111.524599 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -630.749320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.749320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.749320 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -179.422 Base-Backbone interact. energy: -0.816 local terms energy: -208.331518 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -60.785 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -616.487700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.487700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.487700 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -186.150 Base-Backbone interact. energy: -0.460 local terms energy: -219.614512 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -60.324 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -569.699241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.699241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699241 (E_RNA) where: Base-Base interactions energy: -366.745 where: short stacking energy: -172.710 Base-Backbone interact. energy: -2.025 local terms energy: -200.929227 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -513.882655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.882655 (E_RNA) where: Base-Base interactions energy: -340.469 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.241 local terms energy: -173.172558 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.108 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -446.140241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.140241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.140241 (E_RNA) where: Base-Base interactions energy: -274.882 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.210 local terms energy: -171.048188 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -33.738 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -342.903903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.903903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.903903 (E_RNA) where: Base-Base interactions energy: -195.553 where: short stacking energy: -98.974 Base-Backbone interact. energy: -0.958 local terms energy: -146.392673 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -284.942856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.942856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.942856 (E_RNA) where: Base-Base interactions energy: -151.186 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.978 local terms energy: -132.778115 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -208.892038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.892038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.892038 (E_RNA) where: Base-Base interactions energy: -87.480 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.540 local terms energy: -120.872415 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -172.972284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.972284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.972284 (E_RNA) where: Base-Base interactions energy: -48.339 where: short stacking energy: -43.444 Base-Backbone interact. energy: -0.388 local terms energy: -124.245583 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: 7.565 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: 63 Temperature: 1.350000 Total energy: -162.820612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.820612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.820612 (E_RNA) where: Base-Base interactions energy: -55.801 where: short stacking energy: -50.505 Base-Backbone interact. energy: -1.279 local terms energy: -105.740315 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: 6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -621.467261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.467261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.467261 (E_RNA) where: Base-Base interactions energy: -401.718 where: short stacking energy: -179.662 Base-Backbone interact. energy: -0.198 local terms energy: -219.550803 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -612.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.363683 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.799 local terms energy: -198.643939 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -571.739638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739638 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -169.531 Base-Backbone interact. energy: 1.025 local terms energy: -191.598734 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -507.287714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.287714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.287714 (E_RNA) where: Base-Base interactions energy: -313.546 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.407 local terms energy: -193.334313 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -44.506 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -446.737501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.737501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.737501 (E_RNA) where: Base-Base interactions energy: -279.269 where: short stacking energy: -124.640 Base-Backbone interact. energy: 0.146 local terms energy: -167.613536 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -369.858336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.858336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.858336 (E_RNA) where: Base-Base interactions energy: -234.942 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.555 local terms energy: -134.361880 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -292.269308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.269308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.269308 (E_RNA) where: Base-Base interactions energy: -151.924 where: short stacking energy: -102.841 Base-Backbone interact. energy: -0.087 local terms energy: -140.258357 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -21.913 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: 64 Temperature: 1.250000 Total energy: -192.240614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.240614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.240614 (E_RNA) where: Base-Base interactions energy: -63.365 where: short stacking energy: -59.314 Base-Backbone interact. energy: -0.574 local terms energy: -128.301738 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -186.140072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.140072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.140072 (E_RNA) where: Base-Base interactions energy: -55.314 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.633 local terms energy: -130.192977 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -169.022759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.022759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.022759 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -28.703 Base-Backbone interact. energy: -1.143 local terms energy: -120.188972 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: 11.779 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: 65 Temperature: 0.900000 Total energy: -628.659060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.659060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.659060 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -188.868 Base-Backbone interact. energy: 0.135 local terms energy: -203.399986 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -607.082613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.082613 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -178.250 Base-Backbone interact. energy: -1.181 local terms energy: -201.293596 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -576.574878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574878 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -175.851 Base-Backbone interact. energy: 0.286 local terms energy: -199.432577 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -55.459 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -508.694228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.694228 (E_RNA) where: Base-Base interactions energy: -317.498 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.338 local terms energy: -190.858750 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -462.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.971720 (E_RNA) where: Base-Base interactions energy: -279.903 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.874 local terms energy: -182.194953 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -339.966048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.966048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.966048 (E_RNA) where: Base-Base interactions energy: -191.392 where: short stacking energy: -100.660 Base-Backbone interact. energy: -0.567 local terms energy: -148.007289 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -19.824 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -211.596110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.596110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.596110 (E_RNA) where: Base-Base interactions energy: -73.506 where: short stacking energy: -66.723 Base-Backbone interact. energy: 0.546 local terms energy: -138.636530 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -220.800887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.800887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.800887 (E_RNA) where: Base-Base interactions energy: -90.726 where: short stacking energy: -77.665 Base-Backbone interact. energy: -0.354 local terms energy: -129.721078 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -8.297 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -188.133624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.133624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.133624 (E_RNA) where: Base-Base interactions energy: -75.616 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.542 local terms energy: -111.974936 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -174.735092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.735092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.735092 (E_RNA) where: Base-Base interactions energy: -55.129 where: short stacking energy: -45.549 Base-Backbone interact. energy: -0.430 local terms energy: -119.175976 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -617.522125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.522125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.522125 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -179.058 Base-Backbone interact. energy: -0.065 local terms energy: -195.957285 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -611.625045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.625045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.625045 (E_RNA) where: Base-Base interactions energy: -406.670 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.286 local terms energy: -204.669833 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -589.832052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832052 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -177.109 Base-Backbone interact. energy: -0.054 local terms energy: -216.055356 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -509.750787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.750787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.750787 (E_RNA) where: Base-Base interactions energy: -323.788 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.420 local terms energy: -185.542668 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -438.789894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.789894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.789894 (E_RNA) where: Base-Base interactions energy: -262.691 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.062 local terms energy: -176.036601 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -39.817 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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -370.167696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.167696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.167696 (E_RNA) where: Base-Base interactions energy: -207.184 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.375 local terms energy: -162.608393 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -243.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.538079 (E_RNA) where: Base-Base interactions energy: -126.046 where: short stacking energy: -82.558 Base-Backbone interact. energy: 1.816 local terms energy: -119.307656 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -195.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.178578 (E_RNA) where: Base-Base interactions energy: -77.770 where: short stacking energy: -44.477 Base-Backbone interact. energy: 0.485 local terms energy: -117.893642 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -173.690855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.690855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.690855 (E_RNA) where: Base-Base interactions energy: -52.570 where: short stacking energy: -41.417 Base-Backbone interact. energy: -0.790 local terms energy: -120.331296 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: 5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -182.137676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.137676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.137676 (E_RNA) where: Base-Base interactions energy: -47.553 where: short stacking energy: -40.584 Base-Backbone interact. energy: -0.842 local terms energy: -133.742275 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -623.102452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.102452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.102452 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -164.012 Base-Backbone interact. energy: 0.245 local terms energy: -207.839297 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -617.266476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.266476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.266476 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -181.687 Base-Backbone interact. energy: -0.800 local terms energy: -216.410732 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -57.528 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -578.576764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576764 (E_RNA) where: Base-Base interactions energy: -367.685 where: short stacking energy: -163.085 Base-Backbone interact. energy: -1.093 local terms energy: -209.798507 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -524.696922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.696922 (E_RNA) where: Base-Base interactions energy: -337.056 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.749 local terms energy: -186.891511 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -437.246574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.246574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.246574 (E_RNA) where: Base-Base interactions energy: -273.540 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.424 local terms energy: -163.282295 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -366.808247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.808247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.808247 (E_RNA) where: Base-Base interactions energy: -208.488 where: short stacking energy: -102.850 Base-Backbone interact. energy: 0.497 local terms energy: -158.817214 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -21.617 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -261.330758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.330758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.330758 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -86.769 Base-Backbone interact. energy: -0.496 local terms energy: -134.640275 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -186.555548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.555548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.555548 (E_RNA) where: Base-Base interactions energy: -78.482 where: short stacking energy: -56.556 Base-Backbone interact. energy: 2.806 local terms energy: -110.879641 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: 5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -172.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.127803 (E_RNA) where: Base-Base interactions energy: -70.772 where: short stacking energy: -54.437 Base-Backbone interact. energy: -0.731 local terms energy: -100.624453 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -162.106882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.106882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.106882 (E_RNA) where: Base-Base interactions energy: -41.838 where: short stacking energy: -39.825 Base-Backbone interact. energy: -0.688 local terms energy: -119.580299 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -630.205452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.205452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.205452 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -194.727 Base-Backbone interact. energy: -0.317 local terms energy: -215.074359 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -608.066229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066229 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -181.039 Base-Backbone interact. energy: -0.603 local terms energy: -193.875380 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -53.028 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -574.509541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.509541 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -180.157 Base-Backbone interact. energy: -1.701 local terms energy: -199.671997 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -53.190 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -521.499371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.499371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499371 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.316 local terms energy: -183.850474 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -52.115 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -426.699213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.699213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.699213 (E_RNA) where: Base-Base interactions energy: -259.353 where: short stacking energy: -117.857 Base-Backbone interact. energy: 0.332 local terms energy: -167.678145 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -299.486448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.486448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.486448 (E_RNA) where: Base-Base interactions energy: -150.762 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.298 local terms energy: -148.425644 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -260.296217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.296217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.296217 (E_RNA) where: Base-Base interactions energy: -124.474 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.541 local terms energy: -135.281463 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -10.966 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -225.118053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.118053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.118053 (E_RNA) where: Base-Base interactions energy: -86.890 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.166 local terms energy: -138.062480 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -189.927385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927385 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -65.292 Base-Backbone interact. energy: -0.740 local terms energy: -118.126682 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: 0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -183.180575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.180575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.180575 (E_RNA) where: Base-Base interactions energy: -69.969 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.456 local terms energy: -112.755294 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -16.142 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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -636.240964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.240964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.240964 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -202.352 Base-Backbone interact. energy: 0.583 local terms energy: -210.795694 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -595.553416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553416 (E_RNA) where: Base-Base interactions energy: -390.087 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.658 local terms energy: -204.808339 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -48.852 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -584.384343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.384343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.384343 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -178.149 Base-Backbone interact. energy: -0.087 local terms energy: -202.982797 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -504.215177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.215177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.215177 (E_RNA) where: Base-Base interactions energy: -313.790 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.088 local terms energy: -190.337074 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -449.163156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.163156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.163156 (E_RNA) where: Base-Base interactions energy: -270.543 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.844 local terms energy: -177.776290 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -34.927 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -287.720103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.720103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.720103 (E_RNA) where: Base-Base interactions energy: -152.706 where: short stacking energy: -88.184 Base-Backbone interact. energy: -1.089 local terms energy: -133.924371 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -234.966517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.966517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.966517 (E_RNA) where: Base-Base interactions energy: -98.074 where: short stacking energy: -86.705 Base-Backbone interact. energy: -0.291 local terms energy: -136.601016 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -216.468022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.468022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.468022 (E_RNA) where: Base-Base interactions energy: -84.544 where: short stacking energy: -65.195 Base-Backbone interact. energy: 0.664 local terms energy: -132.588668 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -178.647490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.647490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.647490 (E_RNA) where: Base-Base interactions energy: -48.780 where: short stacking energy: -39.341 Base-Backbone interact. energy: -1.426 local terms energy: -128.441912 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -2.061 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -162.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.164215 (E_RNA) where: Base-Base interactions energy: -52.725 where: short stacking energy: -42.753 Base-Backbone interact. energy: 2.278 local terms energy: -111.717247 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: 5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -625.559901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.559901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.559901 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -185.201 Base-Backbone interact. energy: -0.326 local terms energy: -217.158856 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -585.089049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089049 (E_RNA) where: Base-Base interactions energy: -394.060 where: short stacking energy: -183.137 Base-Backbone interact. energy: 0.098 local terms energy: -191.126853 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -573.716098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716098 (E_RNA) where: Base-Base interactions energy: -360.377 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.294 local terms energy: -213.044528 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -55.832 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -513.836288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.836288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836288 (E_RNA) where: Base-Base interactions energy: -321.588 where: short stacking energy: -157.287 Base-Backbone interact. energy: -1.132 local terms energy: -191.116267 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -414.283029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.283029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.283029 (E_RNA) where: Base-Base interactions energy: -240.577 where: short stacking energy: -98.141 Base-Backbone interact. energy: 0.123 local terms energy: -173.828737 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -293.668826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.668826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.668826 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -91.155 Base-Backbone interact. energy: -1.760 local terms energy: -147.111839 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -213.755998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.755998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.755998 (E_RNA) where: Base-Base interactions energy: -85.972 where: short stacking energy: -72.326 Base-Backbone interact. energy: 1.316 local terms energy: -129.099896 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -189.693540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.693540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.693540 (E_RNA) where: Base-Base interactions energy: -70.918 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.413 local terms energy: -118.362019 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -182.288732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.288732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.288732 (E_RNA) where: Base-Base interactions energy: -70.085 where: short stacking energy: -56.383 Base-Backbone interact. energy: 0.323 local terms energy: -112.527180 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: 4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -177.496828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.496828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.496828 (E_RNA) where: Base-Base interactions energy: -60.509 where: short stacking energy: -43.301 Base-Backbone interact. energy: -1.238 local terms energy: -115.749911 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -614.056107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.056107 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -180.596 Base-Backbone interact. energy: -0.165 local terms energy: -218.370596 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -54.786 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: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -590.035113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035113 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.033 local terms energy: -214.819696 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -586.131346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.131346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131346 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.919 local terms energy: -193.769192 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -535.461958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.461958 (E_RNA) where: Base-Base interactions energy: -328.578 where: short stacking energy: -159.599 Base-Backbone interact. energy: 1.074 local terms energy: -207.958253 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -446.279371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.279371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.279371 (E_RNA) where: Base-Base interactions energy: -263.677 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.259 local terms energy: -182.343818 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -36.996 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -335.221536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.221536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.221536 (E_RNA) where: Base-Base interactions energy: -198.718 where: short stacking energy: -95.230 Base-Backbone interact. energy: 2.966 local terms energy: -139.469969 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -19.268 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -213.836152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.836152 (E_RNA) where: Base-Base interactions energy: -76.273 where: short stacking energy: -67.591 Base-Backbone interact. energy: -0.723 local terms energy: -136.840324 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -18.152 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: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -186.718972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.718972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.718972 (E_RNA) where: Base-Base interactions energy: -49.370 where: short stacking energy: -44.800 Base-Backbone interact. energy: 0.169 local terms energy: -137.517666 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -182.853074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.853074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.853074 (E_RNA) where: Base-Base interactions energy: -66.170 where: short stacking energy: -50.905 Base-Backbone interact. energy: -1.508 local terms energy: -115.175177 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -177.218799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.218799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.218799 (E_RNA) where: Base-Base interactions energy: -56.157 where: short stacking energy: -49.837 Base-Backbone interact. energy: -0.823 local terms energy: -120.239708 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -605.562055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.562055 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -192.149 Base-Backbone interact. energy: -0.807 local terms energy: -208.204241 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -60.218 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -618.287177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.287177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.287177 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -182.900 Base-Backbone interact. energy: -0.005 local terms energy: -214.356571 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -56.514 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -589.415989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415989 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -171.426 Base-Backbone interact. energy: -1.094 local terms energy: -192.079243 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -54.216 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -526.620908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.620908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.620908 (E_RNA) where: Base-Base interactions energy: -321.147 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.253 local terms energy: -205.220267 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -427.380735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.380735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.380735 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.697 local terms energy: -160.967516 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -319.243313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.243313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.243313 (E_RNA) where: Base-Base interactions energy: -172.500 where: short stacking energy: -109.748 Base-Backbone interact. energy: 2.613 local terms energy: -149.356432 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -19.088 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: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -212.320228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.320228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.320228 (E_RNA) where: Base-Base interactions energy: -77.410 where: short stacking energy: -63.362 Base-Backbone interact. energy: -0.136 local terms energy: -134.773547 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -184.201408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.201408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.201408 (E_RNA) where: Base-Base interactions energy: -63.687 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.320 local terms energy: -120.194123 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -184.233159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.233159 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -49.589 Base-Backbone interact. energy: -0.771 local terms energy: -112.965573 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: 3.782 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: 72 Temperature: 1.350000 Total energy: -192.053406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.053406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.053406 (E_RNA) where: Base-Base interactions energy: -74.864 where: short stacking energy: -52.362 Base-Backbone interact. energy: -0.017 local terms energy: -117.172387 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -2.786 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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -600.432340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.432340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432340 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -183.173 Base-Backbone interact. energy: 0.227 local terms energy: -218.037369 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -615.997303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.997303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.997303 (E_RNA) where: Base-Base interactions energy: -412.895 where: short stacking energy: -187.153 Base-Backbone interact. energy: -0.233 local terms energy: -202.869143 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -61.324 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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -602.002202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.002202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002202 (E_RNA) where: Base-Base interactions energy: -379.473 where: short stacking energy: -157.140 Base-Backbone interact. energy: -4.052 local terms energy: -218.476757 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -503.533663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.533663 (E_RNA) where: Base-Base interactions energy: -314.796 where: short stacking energy: -157.516 Base-Backbone interact. energy: 0.060 local terms energy: -188.798152 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -23.183 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: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -445.059474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.059474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.059474 (E_RNA) where: Base-Base interactions energy: -275.155 where: short stacking energy: -136.701 Base-Backbone interact. energy: -1.119 local terms energy: -168.785103 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -284.536269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.536269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.536269 (E_RNA) where: Base-Base interactions energy: -130.179 where: short stacking energy: -83.882 Base-Backbone interact. energy: -0.900 local terms energy: -153.457674 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -202.943527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.943527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.943527 (E_RNA) where: Base-Base interactions energy: -70.679 where: short stacking energy: -67.062 Base-Backbone interact. energy: 0.668 local terms energy: -132.932555 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -7.142 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: 73 Temperature: 1.250000 Total energy: -193.841925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.841925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.841925 (E_RNA) where: Base-Base interactions energy: -92.554 where: short stacking energy: -43.201 Base-Backbone interact. energy: -1.133 local terms energy: -100.154911 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: 12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -174.383877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.383877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.383877 (E_RNA) where: Base-Base interactions energy: -71.731 where: short stacking energy: -45.075 Base-Backbone interact. energy: -1.024 local terms energy: -101.628723 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: 11.420 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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -162.688408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.688408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.688408 (E_RNA) where: Base-Base interactions energy: -57.450 where: short stacking energy: -50.033 Base-Backbone interact. energy: -1.261 local terms energy: -103.977866 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: 10.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -632.223694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.223694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.223694 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -194.978 Base-Backbone interact. energy: -0.954 local terms energy: -210.862646 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -590.358421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358421 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -178.478 Base-Backbone interact. energy: -0.815 local terms energy: -212.635688 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -591.176210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.176210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176210 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -162.430 Base-Backbone interact. energy: 0.119 local terms energy: -195.852022 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -504.409491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.409491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.409491 (E_RNA) where: Base-Base interactions energy: -311.466 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.300 local terms energy: -192.643119 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -45.180 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -450.465417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.465417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.465417 (E_RNA) where: Base-Base interactions energy: -280.660 where: short stacking energy: -131.152 Base-Backbone interact. energy: -2.237 local terms energy: -167.568052 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -325.165400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.165400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.165400 (E_RNA) where: Base-Base interactions energy: -175.729 where: short stacking energy: -89.007 Base-Backbone interact. energy: 0.078 local terms energy: -149.515195 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -19.622 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -202.925653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.925653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.925653 (E_RNA) where: Base-Base interactions energy: -67.204 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.326 local terms energy: -135.396272 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -194.449646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.449646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.449646 (E_RNA) where: Base-Base interactions energy: -68.832 where: short stacking energy: -68.190 Base-Backbone interact. energy: -2.074 local terms energy: -123.543562 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -180.994666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.994666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.994666 (E_RNA) where: Base-Base interactions energy: -60.381 where: short stacking energy: -47.865 Base-Backbone interact. energy: 2.739 local terms energy: -123.352339 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -158.544023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.544023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.544023 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -29.871 Base-Backbone interact. energy: -0.208 local terms energy: -122.591913 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: 0.268 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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -612.655051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.655051 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -182.732 Base-Backbone interact. energy: -0.890 local terms energy: -190.929212 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -598.982710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982710 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -181.126 Base-Backbone interact. energy: -2.921 local terms energy: -208.396886 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -554.748506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748506 (E_RNA) where: Base-Base interactions energy: -363.922 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.061 local terms energy: -190.766094 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -515.378360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.378360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.378360 (E_RNA) where: Base-Base interactions energy: -327.523 where: short stacking energy: -164.738 Base-Backbone interact. energy: -1.436 local terms energy: -186.419336 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -46.517 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -449.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.341340 (E_RNA) where: Base-Base interactions energy: -274.080 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.420 local terms energy: -174.841586 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -314.166953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.166953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.166953 (E_RNA) where: Base-Base interactions energy: -165.192 where: short stacking energy: -88.508 Base-Backbone interact. energy: -1.954 local terms energy: -147.020390 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -218.220930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.220930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.220930 (E_RNA) where: Base-Base interactions energy: -86.262 where: short stacking energy: -49.325 Base-Backbone interact. energy: 1.372 local terms energy: -133.331051 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: 1.191 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -188.487025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.487025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.487025 (E_RNA) where: Base-Base interactions energy: -69.157 where: short stacking energy: -51.243 Base-Backbone interact. energy: 0.529 local terms energy: -119.859144 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -197.665359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.665359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.665359 (E_RNA) where: Base-Base interactions energy: -73.917 where: short stacking energy: -60.406 Base-Backbone interact. energy: -0.338 local terms energy: -123.410175 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -179.826343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.826343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.826343 (E_RNA) where: Base-Base interactions energy: -78.129 where: short stacking energy: -41.876 Base-Backbone interact. energy: -1.329 local terms energy: -100.369099 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: 8.107 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -635.539493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.539493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.539493 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.654 local terms energy: -217.495816 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -614.808534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.808534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.808534 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.043 local terms energy: -221.873970 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -33.287 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -563.667202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667202 (E_RNA) where: Base-Base interactions energy: -358.643 where: short stacking energy: -163.156 Base-Backbone interact. energy: -1.675 local terms energy: -203.349015 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -516.029550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.029550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.029550 (E_RNA) where: Base-Base interactions energy: -332.442 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.933 local terms energy: -182.654396 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -450.463138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.463138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463138 (E_RNA) where: Base-Base interactions energy: -298.462 where: short stacking energy: -132.314 Base-Backbone interact. energy: -1.164 local terms energy: -150.836899 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -286.872908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.872908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.872908 (E_RNA) where: Base-Base interactions energy: -142.155 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.035 local terms energy: -144.682959 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -16.465 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -220.295389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.295389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.295389 (E_RNA) where: Base-Base interactions energy: -86.908 where: short stacking energy: -50.008 Base-Backbone interact. energy: -0.110 local terms energy: -133.277076 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -224.961702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.961702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.961702 (E_RNA) where: Base-Base interactions energy: -117.302 where: short stacking energy: -62.898 Base-Backbone interact. energy: -0.726 local terms energy: -106.934489 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: 5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -188.278503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.278503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.278503 (E_RNA) where: Base-Base interactions energy: -61.112 where: short stacking energy: -47.817 Base-Backbone interact. energy: -1.821 local terms energy: -125.345418 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: 7.132 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: 76 Temperature: 1.350000 Total energy: -178.755269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.755269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.755269 (E_RNA) where: Base-Base interactions energy: -53.034 where: short stacking energy: -52.350 Base-Backbone interact. energy: 1.392 local terms energy: -127.113439 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: 3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -632.438581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.438581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.438581 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.660 local terms energy: -205.688102 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -587.531489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531489 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -179.894 Base-Backbone interact. energy: 1.844 local terms energy: -183.511835 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -586.132953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.132953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.132953 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.384 local terms energy: -225.650961 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -492.862690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.862690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.862690 (E_RNA) where: Base-Base interactions energy: -306.111 where: short stacking energy: -154.030 Base-Backbone interact. energy: 1.366 local terms energy: -188.117323 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -431.125797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.125797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.125797 (E_RNA) where: Base-Base interactions energy: -265.475 where: short stacking energy: -126.685 Base-Backbone interact. energy: -1.057 local terms energy: -164.594115 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -304.787036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.787036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.787036 (E_RNA) where: Base-Base interactions energy: -148.123 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.682 local terms energy: -155.982102 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -23.243 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -204.633753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.633753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.633753 (E_RNA) where: Base-Base interactions energy: -83.444 where: short stacking energy: -59.844 Base-Backbone interact. energy: -1.263 local terms energy: -119.927336 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -218.099913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.099913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.099913 (E_RNA) where: Base-Base interactions energy: -80.021 where: short stacking energy: -68.896 Base-Backbone interact. energy: -0.341 local terms energy: -137.737820 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.794 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -182.637709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.637709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.637709 (E_RNA) where: Base-Base interactions energy: -59.568 where: short stacking energy: -57.634 Base-Backbone interact. energy: -0.853 local terms energy: -122.216381 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -162.346725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.346725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.346725 (E_RNA) where: Base-Base interactions energy: -56.143 where: short stacking energy: -46.416 Base-Backbone interact. energy: 1.832 local terms energy: -108.036122 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: 16.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -638.197111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.197111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.197111 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -193.903 Base-Backbone interact. energy: -1.038 local terms energy: -202.801768 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -589.966898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966898 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -175.325 Base-Backbone interact. energy: 0.396 local terms energy: -195.568718 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -570.586722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.586722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.586722 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -178.962 Base-Backbone interact. energy: -0.139 local terms energy: -199.273339 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -497.011575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.011575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.011575 (E_RNA) where: Base-Base interactions energy: -306.394 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.300 local terms energy: -190.317203 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -445.637749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.637749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.637749 (E_RNA) where: Base-Base interactions energy: -278.126 where: short stacking energy: -138.031 Base-Backbone interact. energy: -1.118 local terms energy: -166.393670 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -313.576422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.576422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.576422 (E_RNA) where: Base-Base interactions energy: -176.997 where: short stacking energy: -65.759 Base-Backbone interact. energy: 0.908 local terms energy: -137.487782 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -9.201 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -236.357544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.357544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.357544 (E_RNA) where: Base-Base interactions energy: -93.807 where: short stacking energy: -65.909 Base-Backbone interact. energy: -0.995 local terms energy: -141.555022 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -20.435 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: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -201.704641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.704641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.704641 (E_RNA) where: Base-Base interactions energy: -93.146 where: short stacking energy: -59.733 Base-Backbone interact. energy: -0.233 local terms energy: -108.325195 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: 6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -198.741462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.741462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.741462 (E_RNA) where: Base-Base interactions energy: -75.048 where: short stacking energy: -71.633 Base-Backbone interact. energy: 0.355 local terms energy: -124.048333 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -189.027162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.027162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.027162 (E_RNA) where: Base-Base interactions energy: -82.823 where: short stacking energy: -64.519 Base-Backbone interact. energy: -2.821 local terms energy: -103.383559 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -638.631079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.631079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.631079 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -184.314 Base-Backbone interact. energy: -0.699 local terms energy: -214.463555 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -602.806207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806207 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -189.785 Base-Backbone interact. energy: -0.117 local terms energy: -210.566708 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -29.866 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -582.213835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213835 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -176.690 Base-Backbone interact. energy: -1.620 local terms energy: -191.859443 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -493.629437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.629437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.629437 (E_RNA) where: Base-Base interactions energy: -291.670 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.632 local terms energy: -201.326796 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -30.265 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -460.435144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.435144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.435144 (E_RNA) where: Base-Base interactions energy: -279.840 where: short stacking energy: -132.840 Base-Backbone interact. energy: -1.160 local terms energy: -179.434879 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -332.926016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.926016 (E_RNA) where: Base-Base interactions energy: -170.310 where: short stacking energy: -92.740 Base-Backbone interact. energy: -1.023 local terms energy: -161.592613 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -222.824123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.824123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.824123 (E_RNA) where: Base-Base interactions energy: -107.112 where: short stacking energy: -74.814 Base-Backbone interact. energy: -0.460 local terms energy: -115.252489 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -3.881 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -183.607824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.607824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.607824 (E_RNA) where: Base-Base interactions energy: -62.529 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.701 local terms energy: -120.376953 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: 2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -207.120995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.120995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.120995 (E_RNA) where: Base-Base interactions energy: -96.935 where: short stacking energy: -57.394 Base-Backbone interact. energy: -1.079 local terms energy: -109.107078 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: 3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -157.839872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.839872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.839872 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -34.587 Base-Backbone interact. energy: -0.769 local terms energy: -105.851809 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: 7.293 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -654.589765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.589765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.589765 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -190.831 Base-Backbone interact. energy: -0.909 local terms energy: -221.807895 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -590.292180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292180 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -173.615 Base-Backbone interact. energy: 0.352 local terms energy: -201.996718 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -56.470 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: 80 Temperature: 1.000000 Total energy: -567.781573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781573 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.469 local terms energy: -205.756365 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -486.535892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.535892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.535892 (E_RNA) where: Base-Base interactions energy: -300.972 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.145 local terms energy: -185.419341 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -434.884237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.884237 (E_RNA) where: Base-Base interactions energy: -270.889 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.303 local terms energy: -163.692479 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -337.272667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.272667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.272667 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -103.224 Base-Backbone interact. energy: -1.285 local terms energy: -134.017506 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -23.519 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: 80 Temperature: 1.200000 Total energy: -216.045632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.045632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.045632 (E_RNA) where: Base-Base interactions energy: -78.543 where: short stacking energy: -58.904 Base-Backbone interact. energy: -0.916 local terms energy: -136.587217 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -189.530717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.530717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.530717 (E_RNA) where: Base-Base interactions energy: -84.062 where: short stacking energy: -52.092 Base-Backbone interact. energy: -1.335 local terms energy: -104.133405 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -197.234116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.234116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.234116 (E_RNA) where: Base-Base interactions energy: -93.790 where: short stacking energy: -43.360 Base-Backbone interact. energy: -0.420 local terms energy: -103.024011 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: 8.342 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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -176.296787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.296787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.296787 (E_RNA) where: Base-Base interactions energy: -69.123 where: short stacking energy: -63.243 Base-Backbone interact. energy: 3.317 local terms energy: -110.490774 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -642.698188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.698188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.698188 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -181.555 Base-Backbone interact. energy: -0.505 local terms energy: -206.822044 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -582.042924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042924 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -177.440 Base-Backbone interact. energy: 0.301 local terms energy: -197.178504 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -572.681169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681169 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -169.626 Base-Backbone interact. energy: 0.220 local terms energy: -198.185838 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -480.351744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.351744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.351744 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.220 local terms energy: -194.007016 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -49.664 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -436.940621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.940621 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.674 local terms energy: -169.671395 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -346.079325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.079325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.079325 (E_RNA) where: Base-Base interactions energy: -203.156 where: short stacking energy: -93.324 Base-Backbone interact. energy: 0.780 local terms energy: -143.703122 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -14.156 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -191.468338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.468338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.468338 (E_RNA) where: Base-Base interactions energy: -68.050 where: short stacking energy: -52.356 Base-Backbone interact. energy: 0.178 local terms energy: -123.597034 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -20.560 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -235.679337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.679337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.679337 (E_RNA) where: Base-Base interactions energy: -103.318 where: short stacking energy: -55.197 Base-Backbone interact. energy: -0.059 local terms energy: -132.302622 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -188.575432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.575432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.575432 (E_RNA) where: Base-Base interactions energy: -77.657 where: short stacking energy: -49.985 Base-Backbone interact. energy: 2.368 local terms energy: -113.285766 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: 8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -165.602629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.602629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.602629 (E_RNA) where: Base-Base interactions energy: -63.431 where: short stacking energy: -58.669 Base-Backbone interact. energy: -0.714 local terms energy: -101.457470 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: 2.798 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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -631.487406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.487406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.487406 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -191.347 Base-Backbone interact. energy: 0.747 local terms energy: -206.903111 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -31.986 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -562.659485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.659485 (E_RNA) where: Base-Base interactions energy: -357.432 where: short stacking energy: -184.233 Base-Backbone interact. energy: -0.445 local terms energy: -204.782350 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -49.306 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -567.060552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.060552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.060552 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -168.721 Base-Backbone interact. energy: 1.444 local terms energy: -209.293362 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -474.505620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.505620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.505620 (E_RNA) where: Base-Base interactions energy: -290.332 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.562 local terms energy: -183.611289 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -460.290011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.290011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.290011 (E_RNA) where: Base-Base interactions energy: -272.573 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.991 local terms energy: -186.725786 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -39.613 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: 82 Temperature: 1.150000 Total energy: -287.892271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.892271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.892271 (E_RNA) where: Base-Base interactions energy: -148.710 where: short stacking energy: -79.270 Base-Backbone interact. energy: -1.333 local terms energy: -137.849040 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -238.865645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.865645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.865645 (E_RNA) where: Base-Base interactions energy: -101.166 where: short stacking energy: -52.312 Base-Backbone interact. energy: -3.231 local terms energy: -134.468614 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -1.679 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: 82 Temperature: 1.250000 Total energy: -223.530926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530926 (E_RNA) where: Base-Base interactions energy: -94.648 where: short stacking energy: -58.178 Base-Backbone interact. energy: -0.786 local terms energy: -128.096729 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -195.034057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.034057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.034057 (E_RNA) where: Base-Base interactions energy: -83.184 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.653 local terms energy: -111.196565 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -3.065 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -176.890504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.890504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.890504 (E_RNA) where: Base-Base interactions energy: -58.243 where: short stacking energy: -51.489 Base-Backbone interact. energy: -0.835 local terms energy: -117.812822 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: 4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -633.636857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.636857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.636857 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -182.201 Base-Backbone interact. energy: 0.779 local terms energy: -206.841567 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -56.661 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: 83 Temperature: 0.950000 Total energy: -564.244697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.244697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244697 (E_RNA) where: Base-Base interactions energy: -360.628 where: short stacking energy: -168.111 Base-Backbone interact. energy: -1.210 local terms energy: -202.406511 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.815354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815354 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.174 local terms energy: -207.073717 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -459.489259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.489259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.489259 (E_RNA) where: Base-Base interactions energy: -269.989 where: short stacking energy: -134.724 Base-Backbone interact. energy: -1.258 local terms energy: -188.242015 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -41.152 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -466.949903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.949903 (E_RNA) where: Base-Base interactions energy: -282.939 where: short stacking energy: -144.647 Base-Backbone interact. energy: 0.512 local terms energy: -184.523161 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -39.159 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: 83 Temperature: 1.150000 Total energy: -288.112699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.112699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.112699 (E_RNA) where: Base-Base interactions energy: -146.566 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.437 local terms energy: -141.109950 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -219.328845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.328845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.328845 (E_RNA) where: Base-Base interactions energy: -94.111 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.544 local terms energy: -124.673926 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -216.019304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.019304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.019304 (E_RNA) where: Base-Base interactions energy: -85.763 where: short stacking energy: -62.681 Base-Backbone interact. energy: -2.250 local terms energy: -128.006723 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -207.243165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.243165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.243165 (E_RNA) where: Base-Base interactions energy: -89.586 where: short stacking energy: -62.587 Base-Backbone interact. energy: 2.384 local terms energy: -120.041532 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -7.320 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -160.092823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.092823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.092823 (E_RNA) where: Base-Base interactions energy: -46.917 where: short stacking energy: -50.617 Base-Backbone interact. energy: 1.699 local terms energy: -114.874498 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: 2.570 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -624.343751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.343751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.343751 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -175.994 Base-Backbone interact. energy: -0.739 local terms energy: -206.538287 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -610.124379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124379 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -179.406 Base-Backbone interact. energy: -0.487 local terms energy: -196.166717 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -582.798662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798662 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -180.884 Base-Backbone interact. energy: -0.067 local terms energy: -198.539725 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -22.995 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -457.460639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.460639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.460639 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.162 local terms energy: -185.807620 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -450.701063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.701063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.701063 (E_RNA) where: Base-Base interactions energy: -279.624 where: short stacking energy: -134.497 Base-Backbone interact. energy: -1.625 local terms energy: -169.452161 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -291.522081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.522081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.522081 (E_RNA) where: Base-Base interactions energy: -125.936 where: short stacking energy: -86.933 Base-Backbone interact. energy: -0.458 local terms energy: -165.128726 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -230.836291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.836291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.836291 (E_RNA) where: Base-Base interactions energy: -105.966 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.980 local terms energy: -123.890431 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -214.836518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.836518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.836518 (E_RNA) where: Base-Base interactions energy: -80.466 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.677 local terms energy: -133.693823 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -255.959439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.959439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.959439 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -76.609 Base-Backbone interact. energy: -1.375 local terms energy: -116.246322 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -159.636803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.636803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.636803 (E_RNA) where: Base-Base interactions energy: -58.059 where: short stacking energy: -43.863 Base-Backbone interact. energy: 0.142 local terms energy: -101.720210 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -608.792656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792656 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -176.665 Base-Backbone interact. energy: 0.207 local terms energy: -196.376287 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -604.830085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830085 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -176.420 Base-Backbone interact. energy: -0.211 local terms energy: -209.242113 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -561.177587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.177587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177587 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.498 local terms energy: -201.488193 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -50.638 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -519.291471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.291471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.291471 (E_RNA) where: Base-Base interactions energy: -303.422 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.131 local terms energy: -215.738764 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -60.171 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -435.074122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.074122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.074122 (E_RNA) where: Base-Base interactions energy: -267.284 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.341 local terms energy: -167.448423 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -35.019 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -313.186651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.186651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.186651 (E_RNA) where: Base-Base interactions energy: -156.440 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.337 local terms energy: -156.409403 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -251.403266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.403266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.403266 (E_RNA) where: Base-Base interactions energy: -115.505 where: short stacking energy: -73.459 Base-Backbone interact. energy: 0.204 local terms energy: -136.101933 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -261.682658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.682658 (E_RNA) where: Base-Base interactions energy: -132.622 where: short stacking energy: -80.747 Base-Backbone interact. energy: -0.793 local terms energy: -128.267312 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -181.112020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.112020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.112020 (E_RNA) where: Base-Base interactions energy: -63.349 where: short stacking energy: -50.717 Base-Backbone interact. energy: 3.694 local terms energy: -121.456977 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: 8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -167.096412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.096412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.096412 (E_RNA) where: Base-Base interactions energy: -49.891 where: short stacking energy: -45.020 Base-Backbone interact. energy: -1.391 local terms energy: -115.813908 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: 7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -615.166836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.166836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.166836 (E_RNA) where: Base-Base interactions energy: -399.544 where: short stacking energy: -187.192 Base-Backbone interact. energy: 0.126 local terms energy: -215.748904 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -599.187936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187936 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -172.067 Base-Backbone interact. energy: 0.701 local terms energy: -193.121784 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -27.464 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: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -558.198465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198465 (E_RNA) where: Base-Base interactions energy: -345.845 where: short stacking energy: -185.053 Base-Backbone interact. energy: -0.169 local terms energy: -212.184177 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -576.229172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229172 (E_RNA) where: Base-Base interactions energy: -369.070 where: short stacking energy: -164.131 Base-Backbone interact. energy: -2.970 local terms energy: -204.189958 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -436.048098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.048098 (E_RNA) where: Base-Base interactions energy: -260.628 where: short stacking energy: -119.852 Base-Backbone interact. energy: 1.450 local terms energy: -176.870159 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -280.070598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.070598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.070598 (E_RNA) where: Base-Base interactions energy: -159.403 where: short stacking energy: -92.364 Base-Backbone interact. energy: 5.249 local terms energy: -125.916690 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -277.138003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.138003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.138003 (E_RNA) where: Base-Base interactions energy: -131.844 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.764 local terms energy: -144.529466 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -247.828750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.828750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.828750 (E_RNA) where: Base-Base interactions energy: -117.461 where: short stacking energy: -65.262 Base-Backbone interact. energy: -0.785 local terms energy: -129.582913 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -5.763 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -190.815189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.815189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.815189 (E_RNA) where: Base-Base interactions energy: -72.188 where: short stacking energy: -52.409 Base-Backbone interact. energy: -0.560 local terms energy: -118.066649 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -174.585382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.585382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.585382 (E_RNA) where: Base-Base interactions energy: -66.059 where: short stacking energy: -39.598 Base-Backbone interact. energy: 2.796 local terms energy: -111.323086 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: 2.764 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -629.511117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.511117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.511117 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -182.103 Base-Backbone interact. energy: -2.853 local terms energy: -226.867300 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -594.488449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488449 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.923 local terms energy: -202.376456 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -555.137603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137603 (E_RNA) where: Base-Base interactions energy: -340.409 where: short stacking energy: -189.735 Base-Backbone interact. energy: -0.109 local terms energy: -214.618777 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -31.180 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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -574.042937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.042937 (E_RNA) where: Base-Base interactions energy: -363.831 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.307 local terms energy: -209.904984 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -56.240 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -423.327753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.327753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.327753 (E_RNA) where: Base-Base interactions energy: -249.520 where: short stacking energy: -117.447 Base-Backbone interact. energy: -1.368 local terms energy: -172.440170 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -306.282863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.282863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.282863 (E_RNA) where: Base-Base interactions energy: -154.908 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.985 local terms energy: -150.390471 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -297.705364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.705364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.705364 (E_RNA) where: Base-Base interactions energy: -157.671 where: short stacking energy: -75.893 Base-Backbone interact. energy: 1.741 local terms energy: -141.775659 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -225.808229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.808229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.808229 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -54.291 Base-Backbone interact. energy: 1.733 local terms energy: -135.007689 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -5.702 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -190.928347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.928347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.928347 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.624 local terms energy: -128.582721 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -173.506755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.506755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.506755 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.390 local terms energy: -102.828611 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -11.611 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -601.137917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137917 (E_RNA) where: Base-Base interactions energy: -392.512 where: short stacking energy: -160.771 Base-Backbone interact. energy: -1.346 local terms energy: -207.279772 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -612.854454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.854454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.854454 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -184.694 Base-Backbone interact. energy: 0.432 local terms energy: -200.923340 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -63.889 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -587.712176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712176 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.702 local terms energy: -206.220515 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -55.686 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: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -502.265784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265784 (E_RNA) where: Base-Base interactions energy: -314.988 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.824 local terms energy: -186.453846 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -24.171 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: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -429.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.884246 (E_RNA) where: Base-Base interactions energy: -265.808 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.296 local terms energy: -163.779913 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -307.913120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.913120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.913120 (E_RNA) where: Base-Base interactions energy: -162.135 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.272 local terms energy: -145.505796 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -257.202754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.202754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.202754 (E_RNA) where: Base-Base interactions energy: -120.476 where: short stacking energy: -68.973 Base-Backbone interact. energy: 0.252 local terms energy: -136.978695 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -187.899865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.899865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.899865 (E_RNA) where: Base-Base interactions energy: -69.651 where: short stacking energy: -48.646 Base-Backbone interact. energy: -1.658 local terms energy: -116.590544 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -14.645 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -198.296012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.296012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.296012 (E_RNA) where: Base-Base interactions energy: -78.756 where: short stacking energy: -73.403 Base-Backbone interact. energy: -0.134 local terms energy: -119.406276 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -13.303 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -162.799690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.799690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.799690 (E_RNA) where: Base-Base interactions energy: -57.669 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.473 local terms energy: -104.657748 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -598.814617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.814617 (E_RNA) where: Base-Base interactions energy: -391.329 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.403 local terms energy: -207.083002 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -47.695 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -596.283023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283023 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.238 local terms energy: -212.582054 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -589.659677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659677 (E_RNA) where: Base-Base interactions energy: -377.554 where: short stacking energy: -168.895 Base-Backbone interact. energy: 0.361 local terms energy: -212.466115 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -32.710 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: 89 Temperature: 1.050000 Total energy: -517.798593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.798593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798593 (E_RNA) where: Base-Base interactions energy: -312.466 where: short stacking energy: -158.382 Base-Backbone interact. energy: 0.500 local terms energy: -205.832128 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.662 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -425.705895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.705895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.705895 (E_RNA) where: Base-Base interactions energy: -247.046 where: short stacking energy: -112.300 Base-Backbone interact. energy: 4.262 local terms energy: -182.921932 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -319.093127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.093127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.093127 (E_RNA) where: Base-Base interactions energy: -167.277 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.885 local terms energy: -150.930598 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -337.828035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.828035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.828035 (E_RNA) where: Base-Base interactions energy: -191.948 where: short stacking energy: -80.049 Base-Backbone interact. energy: -1.845 local terms energy: -144.035127 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -183.368113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.368113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.368113 (E_RNA) where: Base-Base interactions energy: -56.446 where: short stacking energy: -53.513 Base-Backbone interact. energy: 0.753 local terms energy: -127.675146 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -7.370 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: 89 Temperature: 1.300000 Total energy: -189.078893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.078893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.078893 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.413 local terms energy: -121.965194 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -172.436472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.436472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.436472 (E_RNA) where: Base-Base interactions energy: -48.458 where: short stacking energy: -44.096 Base-Backbone interact. energy: -0.769 local terms energy: -123.209240 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: 8.524 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: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -597.705010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.705010 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -188.108 Base-Backbone interact. energy: -1.088 local terms energy: -208.093058 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -59.126 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -588.179750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179750 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.703 local terms energy: -203.846961 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -598.049471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049471 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -183.220 Base-Backbone interact. energy: -0.929 local terms energy: -195.865260 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -62.387 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -526.737063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.737063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.737063 (E_RNA) where: Base-Base interactions energy: -318.181 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.019 local terms energy: -208.536962 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -52.382 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -466.899331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.899331 (E_RNA) where: Base-Base interactions energy: -309.276 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.661 local terms energy: -156.961749 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -31.616 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -314.186838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.186838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.186838 (E_RNA) where: Base-Base interactions energy: -173.443 where: short stacking energy: -101.743 Base-Backbone interact. energy: 3.260 local terms energy: -144.003935 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -357.535040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.535040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.535040 (E_RNA) where: Base-Base interactions energy: -212.976 where: short stacking energy: -95.274 Base-Backbone interact. energy: -1.136 local terms energy: -143.423383 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -17.695 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: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -201.772416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.772416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.772416 (E_RNA) where: Base-Base interactions energy: -69.022 where: short stacking energy: -58.633 Base-Backbone interact. energy: 0.149 local terms energy: -132.899529 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.046 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -178.714714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.714714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.714714 (E_RNA) where: Base-Base interactions energy: -72.672 where: short stacking energy: -51.250 Base-Backbone interact. energy: 0.805 local terms energy: -106.848294 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -168.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.827900 (E_RNA) where: Base-Base interactions energy: -47.865 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.419 local terms energy: -120.542990 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: 6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -617.960199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.960199 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -197.851 Base-Backbone interact. energy: 0.032 local terms energy: -210.503803 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -617.265992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.265992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.265992 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -184.520 Base-Backbone interact. energy: -0.162 local terms energy: -215.407120 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -585.611416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.611416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611416 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -176.485 Base-Backbone interact. energy: 0.437 local terms energy: -198.849419 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -50.451 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -472.476500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.476500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.476500 (E_RNA) where: Base-Base interactions energy: -292.391 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.452 local terms energy: -179.633133 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -480.318749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.318749 (E_RNA) where: Base-Base interactions energy: -292.199 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.215 local terms energy: -187.904741 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -46.813 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -397.583245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.583245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.583245 (E_RNA) where: Base-Base interactions energy: -241.935 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.870 local terms energy: -154.777294 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -13.438 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -268.664792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.664792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.664792 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.600 local terms energy: -138.155003 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -198.561949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.561949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.561949 (E_RNA) where: Base-Base interactions energy: -77.859 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.235 local terms energy: -120.467299 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -194.666783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.666783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.666783 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.380 local terms energy: -131.110440 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -8.750 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -168.116107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.116107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.116107 (E_RNA) where: Base-Base interactions energy: -45.080 where: short stacking energy: -28.315 Base-Backbone interact. energy: -1.114 local terms energy: -121.922134 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: 6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -650.323882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.323882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.323882 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -188.760 Base-Backbone interact. energy: -0.457 local terms energy: -226.039460 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -608.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677622 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -177.788 Base-Backbone interact. energy: -1.238 local terms energy: -214.098436 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -576.684143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684143 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.818 local terms energy: -211.416424 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -50.694 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -444.482284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.482284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.482284 (E_RNA) where: Base-Base interactions energy: -263.853 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.694 local terms energy: -179.935440 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -521.292246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.292246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.292246 (E_RNA) where: Base-Base interactions energy: -315.658 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.023 local terms energy: -205.611949 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -57.876 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: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -390.093437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.093437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.093437 (E_RNA) where: Base-Base interactions energy: -218.670 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.576 local terms energy: -170.847172 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -262.024886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.024886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.024886 (E_RNA) where: Base-Base interactions energy: -126.856 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.071 local terms energy: -135.097053 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -23.051 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -192.896752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.896752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.896752 (E_RNA) where: Base-Base interactions energy: -78.814 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.129 local terms energy: -113.953398 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: 3.045 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: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -183.058022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.058022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.058022 (E_RNA) where: Base-Base interactions energy: -55.604 where: short stacking energy: -47.497 Base-Backbone interact. energy: 0.986 local terms energy: -128.439457 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: 5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -172.243164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.243164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.243164 (E_RNA) where: Base-Base interactions energy: -51.914 where: short stacking energy: -46.133 Base-Backbone interact. energy: -1.422 local terms energy: -118.907067 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: 6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -624.930114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.930114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.930114 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -183.601 Base-Backbone interact. energy: 2.879 local terms energy: -223.049864 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -600.616302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.616302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616302 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -195.437 Base-Backbone interact. energy: 0.769 local terms energy: -207.857995 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -598.906143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906143 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -178.939 Base-Backbone interact. energy: 3.152 local terms energy: -210.771130 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -492.200116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.200116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.200116 (E_RNA) where: Base-Base interactions energy: -310.192 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.428 local terms energy: -181.579930 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -449.668268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.668268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.668268 (E_RNA) where: Base-Base interactions energy: -277.931 where: short stacking energy: -115.853 Base-Backbone interact. energy: -1.850 local terms energy: -169.887432 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -30.159 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: 93 Temperature: 1.150000 Total energy: -280.277069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.277069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.277069 (E_RNA) where: Base-Base interactions energy: -138.068 where: short stacking energy: -79.193 Base-Backbone interact. energy: -2.809 local terms energy: -139.399454 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -330.224434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.224434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.224434 (E_RNA) where: Base-Base interactions energy: -179.943 where: short stacking energy: -104.523 Base-Backbone interact. energy: -2.705 local terms energy: -147.577163 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.759 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -201.047349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.047349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.047349 (E_RNA) where: Base-Base interactions energy: -75.443 where: short stacking energy: -59.381 Base-Backbone interact. energy: 0.146 local terms energy: -125.750398 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: 1.987 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -182.973135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.973135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.973135 (E_RNA) where: Base-Base interactions energy: -74.200 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.529 local terms energy: -108.244177 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: 5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -172.293009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.293009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.293009 (E_RNA) where: Base-Base interactions energy: -40.484 where: short stacking energy: -32.532 Base-Backbone interact. energy: 0.415 local terms energy: -132.223682 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: 7.381 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: 94 Temperature: 0.900000 Total energy: -618.755509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.755509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.755509 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -185.028 Base-Backbone interact. energy: -0.416 local terms energy: -217.793909 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -612.865107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.865107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.865107 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -182.395 Base-Backbone interact. energy: -1.006 local terms energy: -210.392256 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -569.963945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963945 (E_RNA) where: Base-Base interactions energy: -363.068 where: short stacking energy: -177.097 Base-Backbone interact. energy: -1.276 local terms energy: -205.619628 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -502.912395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.912395 (E_RNA) where: Base-Base interactions energy: -307.172 where: short stacking energy: -154.543 Base-Backbone interact. energy: 0.798 local terms energy: -196.538718 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -448.574683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.574683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.574683 (E_RNA) where: Base-Base interactions energy: -287.360 where: short stacking energy: -134.791 Base-Backbone interact. energy: 0.202 local terms energy: -161.417336 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -297.437902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.437902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.437902 (E_RNA) where: Base-Base interactions energy: -162.826 where: short stacking energy: -102.747 Base-Backbone interact. energy: 2.661 local terms energy: -137.273185 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -278.726734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.726734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.726734 (E_RNA) where: Base-Base interactions energy: -142.843 where: short stacking energy: -81.184 Base-Backbone interact. energy: 1.748 local terms energy: -137.632127 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -6.438 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: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -199.012004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.012004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.012004 (E_RNA) where: Base-Base interactions energy: -62.272 where: short stacking energy: -49.705 Base-Backbone interact. energy: -1.308 local terms energy: -135.432070 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -178.994272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.994272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.994272 (E_RNA) where: Base-Base interactions energy: -60.972 where: short stacking energy: -47.916 Base-Backbone interact. energy: 0.095 local terms energy: -118.117216 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: 3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -173.076681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.076681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.076681 (E_RNA) where: Base-Base interactions energy: -54.283 where: short stacking energy: -37.659 Base-Backbone interact. energy: -0.944 local terms energy: -117.850368 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: 13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -609.193532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.193532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193532 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.727 local terms energy: -216.939476 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -609.796538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.796538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796538 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -187.113 Base-Backbone interact. energy: 0.398 local terms energy: -217.770932 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -63.267 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: 95 Temperature: 1.000000 Total energy: -562.544757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544757 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.687 local terms energy: -197.193227 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -526.289451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.289451 (E_RNA) where: Base-Base interactions energy: -337.873 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.249 local terms energy: -188.166706 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -457.024422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.024422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.024422 (E_RNA) where: Base-Base interactions energy: -281.311 where: short stacking energy: -120.475 Base-Backbone interact. energy: 1.701 local terms energy: -177.414838 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -31.714 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: 95 Temperature: 1.150000 Total energy: -283.999685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.999685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.999685 (E_RNA) where: Base-Base interactions energy: -138.535 where: short stacking energy: -82.947 Base-Backbone interact. energy: 0.899 local terms energy: -146.364064 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -285.886129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.886129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.886129 (E_RNA) where: Base-Base interactions energy: -143.409 where: short stacking energy: -75.019 Base-Backbone interact. energy: -1.406 local terms energy: -141.070528 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -226.560311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.560311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.560311 (E_RNA) where: Base-Base interactions energy: -93.124 where: short stacking energy: -63.783 Base-Backbone interact. energy: -1.683 local terms energy: -131.753006 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -200.251179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.251179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.251179 (E_RNA) where: Base-Base interactions energy: -78.319 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.196 local terms energy: -121.735663 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -10.065 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -167.680425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.680425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.680425 (E_RNA) where: Base-Base interactions energy: -73.851 where: short stacking energy: -49.831 Base-Backbone interact. energy: 1.686 local terms energy: -95.515269 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: 11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -630.614933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.614933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.614933 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -190.020 Base-Backbone interact. energy: -0.031 local terms energy: -222.706456 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -63.301 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039933 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.610 local terms energy: -212.574784 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -52.865 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: 96 Temperature: 1.000000 Total energy: -574.129601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129601 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -179.630 Base-Backbone interact. energy: 0.739 local terms energy: -194.935515 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -53.209 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -516.094807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.094807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.094807 (E_RNA) where: Base-Base interactions energy: -318.819 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.124 local terms energy: -197.152349 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -29.215 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -437.711225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.711225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.711225 (E_RNA) where: Base-Base interactions energy: -265.716 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.606 local terms energy: -171.389826 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -280.165982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.165982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.165982 (E_RNA) where: Base-Base interactions energy: -146.145 where: short stacking energy: -81.430 Base-Backbone interact. energy: -0.461 local terms energy: -133.559930 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -331.467202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.467202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.467202 (E_RNA) where: Base-Base interactions energy: -184.780 where: short stacking energy: -103.822 Base-Backbone interact. energy: -3.499 local terms energy: -143.188062 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -225.342853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.342853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.342853 (E_RNA) where: Base-Base interactions energy: -85.378 where: short stacking energy: -65.272 Base-Backbone interact. energy: 0.480 local terms energy: -140.443899 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -18.279 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -177.762465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.762465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.762465 (E_RNA) where: Base-Base interactions energy: -76.701 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.432 local terms energy: -100.629443 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: 6.725 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: 96 Temperature: 1.350000 Total energy: -173.042341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.042341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.042341 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -38.862 Base-Backbone interact. energy: -0.859 local terms energy: -106.362704 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: 9.764 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -627.706760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.706760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.706760 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -193.621 Base-Backbone interact. energy: -0.918 local terms energy: -229.699435 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -580.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827687 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.150 local terms energy: -200.534154 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -559.333148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333148 (E_RNA) where: Base-Base interactions energy: -349.546 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.119 local terms energy: -209.668978 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -534.494166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.494166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494166 (E_RNA) where: Base-Base interactions energy: -332.879 where: short stacking energy: -166.318 Base-Backbone interact. energy: -1.230 local terms energy: -200.384744 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.182 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -419.304268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.304268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.304268 (E_RNA) where: Base-Base interactions energy: -255.545 where: short stacking energy: -124.494 Base-Backbone interact. energy: 0.516 local terms energy: -164.275230 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -353.186987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.186987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.186987 (E_RNA) where: Base-Base interactions energy: -187.263 where: short stacking energy: -107.119 Base-Backbone interact. energy: -1.313 local terms energy: -164.610553 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -23.594 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -295.063920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.063920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.063920 (E_RNA) where: Base-Base interactions energy: -154.328 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.186 local terms energy: -140.549888 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -271.003424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.003424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.003424 (E_RNA) where: Base-Base interactions energy: -127.535 where: short stacking energy: -75.331 Base-Backbone interact. energy: 0.614 local terms energy: -144.082159 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -214.208262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.208262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.208262 (E_RNA) where: Base-Base interactions energy: -78.936 where: short stacking energy: -76.998 Base-Backbone interact. energy: 0.214 local terms energy: -135.486912 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -19.860 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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -180.804593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.804593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.804593 (E_RNA) where: Base-Base interactions energy: -65.200 where: short stacking energy: -60.864 Base-Backbone interact. energy: 2.241 local terms energy: -117.845792 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -4.297 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -636.900546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.900546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.900546 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -194.152 Base-Backbone interact. energy: -1.313 local terms energy: -220.970741 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -575.150930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150930 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -167.785 Base-Backbone interact. energy: -1.229 local terms energy: -199.887218 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -572.056609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056609 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -173.975 Base-Backbone interact. energy: 0.118 local terms energy: -189.598789 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -504.913874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.913874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.913874 (E_RNA) where: Base-Base interactions energy: -302.528 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.928 local terms energy: -201.458453 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -53.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -439.257479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.257479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.257479 (E_RNA) where: Base-Base interactions energy: -262.443 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.769 local terms energy: -176.045061 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -335.404333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.404333 (E_RNA) where: Base-Base interactions energy: -180.684 where: short stacking energy: -91.744 Base-Backbone interact. energy: -1.301 local terms energy: -153.419923 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -17.039 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -280.203184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.203184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.203184 (E_RNA) where: Base-Base interactions energy: -132.249 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.378 local terms energy: -147.576871 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -12.173 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -239.988764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.988764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.988764 (E_RNA) where: Base-Base interactions energy: -111.176 where: short stacking energy: -59.499 Base-Backbone interact. energy: -1.399 local terms energy: -127.414055 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -177.150174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.150174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.150174 (E_RNA) where: Base-Base interactions energy: -55.481 where: short stacking energy: -53.757 Base-Backbone interact. energy: -0.675 local terms energy: -120.993848 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -162.644754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.644754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.644754 (E_RNA) where: Base-Base interactions energy: -46.364 where: short stacking energy: -44.248 Base-Backbone interact. energy: -0.962 local terms energy: -115.319005 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.883 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -638.971806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.971806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.971806 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -193.686 Base-Backbone interact. energy: 3.169 local terms energy: -227.246317 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -64.964 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: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -589.924877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924877 (E_RNA) where: Base-Base interactions energy: -393.054 where: short stacking energy: -183.708 Base-Backbone interact. energy: -0.560 local terms energy: -196.311211 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -572.380468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.380468 (E_RNA) where: Base-Base interactions energy: -363.494 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.151 local terms energy: -208.735232 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -466.708230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.708230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.708230 (E_RNA) where: Base-Base interactions energy: -294.353 where: short stacking energy: -129.606 Base-Backbone interact. energy: -0.879 local terms energy: -171.476850 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -37.092 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -476.345464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.345464 (E_RNA) where: Base-Base interactions energy: -298.329 where: short stacking energy: -149.216 Base-Backbone interact. energy: -1.280 local terms energy: -176.736817 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -351.323095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.323095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.323095 (E_RNA) where: Base-Base interactions energy: -199.668 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.494 local terms energy: -151.160330 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -270.679978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.679978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.679978 (E_RNA) where: Base-Base interactions energy: -132.686 where: short stacking energy: -78.998 Base-Backbone interact. energy: -0.913 local terms energy: -137.080323 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -260.430417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.430417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.430417 (E_RNA) where: Base-Base interactions energy: -126.122 where: short stacking energy: -78.976 Base-Backbone interact. energy: 1.408 local terms energy: -135.716759 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -187.065134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.065134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.065134 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -62.756 Base-Backbone interact. energy: 0.275 local terms energy: -124.161270 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -180.972494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.972494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.972494 (E_RNA) where: Base-Base interactions energy: -58.778 where: short stacking energy: -48.259 Base-Backbone interact. energy: -0.914 local terms energy: -121.279746 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: 0.981 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -634.255079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.255079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.255079 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -189.272 Base-Backbone interact. energy: -0.618 local terms energy: -225.198273 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -597.860138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860138 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -187.801 Base-Backbone interact. energy: -0.682 local terms energy: -202.755399 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -566.824928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.824928 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -168.300 Base-Backbone interact. energy: -1.145 local terms energy: -195.976111 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -56.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -475.512869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.512869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512869 (E_RNA) where: Base-Base interactions energy: -288.745 where: short stacking energy: -121.405 Base-Backbone interact. energy: 0.286 local terms energy: -187.054089 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -32.313 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -439.409209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.409209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.409209 (E_RNA) where: Base-Base interactions energy: -271.187 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.967 local terms energy: -167.255465 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -26.569 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: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -324.852756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.852756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.852756 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -86.759 Base-Backbone interact. energy: -1.521 local terms energy: -153.398054 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -272.548783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.548783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.548783 (E_RNA) where: Base-Base interactions energy: -142.199 where: short stacking energy: -77.119 Base-Backbone interact. energy: -1.172 local terms energy: -129.177610 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -8.131 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -215.730698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.730698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.730698 (E_RNA) where: Base-Base interactions energy: -83.774 where: short stacking energy: -54.191 Base-Backbone interact. energy: -0.689 local terms energy: -131.267408 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: 5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -171.569951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.569951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.569951 (E_RNA) where: Base-Base interactions energy: -57.279 where: short stacking energy: -55.522 Base-Backbone interact. energy: -1.406 local terms energy: -112.885423 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: 7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -163.082267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.082267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.082267 (E_RNA) where: Base-Base interactions energy: -63.342 where: short stacking energy: -37.162 Base-Backbone interact. energy: 0.828 local terms energy: -100.568192 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: 10.466 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -641.596104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.596104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.596104 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -201.389 Base-Backbone interact. energy: -0.101 local terms energy: -220.638202 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -63.760 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: 101 Temperature: 0.950000 Total energy: -595.159814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159814 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -189.169 Base-Backbone interact. energy: -0.055 local terms energy: -210.164125 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -565.233009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233009 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -163.591 Base-Backbone interact. energy: -2.435 local terms energy: -185.568274 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -52.370 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -524.209253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209253 (E_RNA) where: Base-Base interactions energy: -330.584 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.539 local terms energy: -193.086086 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -457.116163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.116163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.116163 (E_RNA) where: Base-Base interactions energy: -297.887 where: short stacking energy: -130.360 Base-Backbone interact. energy: -1.278 local terms energy: -157.950880 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -28.100 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: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -334.022683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.022683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.022683 (E_RNA) where: Base-Base interactions energy: -173.708 where: short stacking energy: -85.508 Base-Backbone interact. energy: -1.518 local terms energy: -158.796718 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -21.995 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -248.062602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.062602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.062602 (E_RNA) where: Base-Base interactions energy: -109.107 where: short stacking energy: -78.972 Base-Backbone interact. energy: 1.838 local terms energy: -140.793679 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -198.956165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.956165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.956165 (E_RNA) where: Base-Base interactions energy: -91.308 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.933 local terms energy: -106.715508 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: 9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -230.534674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.534674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.534674 (E_RNA) where: Base-Base interactions energy: -122.485 where: short stacking energy: -63.464 Base-Backbone interact. energy: -1.930 local terms energy: -106.119498 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -173.643189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.643189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.643189 (E_RNA) where: Base-Base interactions energy: -51.814 where: short stacking energy: -39.706 Base-Backbone interact. energy: 0.205 local terms energy: -122.034079 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: 7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -637.220778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.220778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.220778 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -185.071 Base-Backbone interact. energy: -2.671 local terms energy: -220.718351 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -63.510 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -580.762060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.762060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762060 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.046 local terms energy: -206.674423 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -58.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -560.245852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245852 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.859 local terms energy: -193.505883 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -531.504856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.504856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.504856 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.138 local terms energy: -197.565766 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -452.852058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.852058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.852058 (E_RNA) where: Base-Base interactions energy: -297.494 where: short stacking energy: -121.555 Base-Backbone interact. energy: -2.260 local terms energy: -153.097746 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -316.133829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.133829 (E_RNA) where: Base-Base interactions energy: -180.946 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.866 local terms energy: -134.321688 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -15.871 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -203.376195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.376195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.376195 (E_RNA) where: Base-Base interactions energy: -77.290 where: short stacking energy: -54.400 Base-Backbone interact. energy: -0.664 local terms energy: -125.422237 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -208.745206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.745206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.745206 (E_RNA) where: Base-Base interactions energy: -80.983 where: short stacking energy: -57.599 Base-Backbone interact. energy: -0.646 local terms energy: -127.116253 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: 0.405 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -174.458809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.458809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.458809 (E_RNA) where: Base-Base interactions energy: -61.436 where: short stacking energy: -49.042 Base-Backbone interact. energy: 3.252 local terms energy: -116.274479 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -159.147523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.147523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.147523 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.183 local terms energy: -106.433975 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -637.054785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.054785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.054785 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -195.190 Base-Backbone interact. energy: 1.155 local terms energy: -229.220178 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -590.510781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510781 (E_RNA) where: Base-Base interactions energy: -381.759 where: short stacking energy: -177.607 Base-Backbone interact. energy: -1.887 local terms energy: -206.864625 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -57.816 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -563.604185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.604185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604185 (E_RNA) where: Base-Base interactions energy: -365.906 where: short stacking energy: -174.191 Base-Backbone interact. energy: -1.349 local terms energy: -196.349175 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -529.190369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.190369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.190369 (E_RNA) where: Base-Base interactions energy: -342.072 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.604 local terms energy: -186.513698 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -423.006587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.006587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.006587 (E_RNA) where: Base-Base interactions energy: -245.959 where: short stacking energy: -116.492 Base-Backbone interact. energy: -2.602 local terms energy: -174.445646 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -326.473422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.473422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.473422 (E_RNA) where: Base-Base interactions energy: -173.548 where: short stacking energy: -86.164 Base-Backbone interact. energy: -1.243 local terms energy: -151.681732 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -17.007 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -196.951041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.951041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.951041 (E_RNA) where: Base-Base interactions energy: -61.619 where: short stacking energy: -44.766 Base-Backbone interact. energy: 0.263 local terms energy: -135.594791 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: 4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -186.875004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.875004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.875004 (E_RNA) where: Base-Base interactions energy: -69.775 where: short stacking energy: -52.918 Base-Backbone interact. energy: -1.502 local terms energy: -115.597628 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.066 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -199.711294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.711294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.711294 (E_RNA) where: Base-Base interactions energy: -75.389 where: short stacking energy: -60.969 Base-Backbone interact. energy: -1.294 local terms energy: -123.028042 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -176.499912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.499912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.499912 (E_RNA) where: Base-Base interactions energy: -53.171 where: short stacking energy: -47.657 Base-Backbone interact. energy: 5.328 local terms energy: -128.657432 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: 1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -629.253532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.253532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.253532 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -191.031 Base-Backbone interact. energy: -0.012 local terms energy: -230.012255 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -585.074119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074119 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -168.794 Base-Backbone interact. energy: -2.776 local terms energy: -200.649481 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -25.786 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: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -560.696593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.696593 (E_RNA) where: Base-Base interactions energy: -364.564 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.467 local terms energy: -195.666318 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -500.890212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.890212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.890212 (E_RNA) where: Base-Base interactions energy: -317.080 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.752 local terms energy: -183.058250 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -374.711624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.711624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.711624 (E_RNA) where: Base-Base interactions energy: -220.362 where: short stacking energy: -124.311 Base-Backbone interact. energy: -0.399 local terms energy: -153.951078 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -339.842996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.842996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.842996 (E_RNA) where: Base-Base interactions energy: -176.988 where: short stacking energy: -106.254 Base-Backbone interact. energy: -1.318 local terms energy: -161.536924 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -219.677853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.677853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.677853 (E_RNA) where: Base-Base interactions energy: -81.633 where: short stacking energy: -72.853 Base-Backbone interact. energy: -1.058 local terms energy: -136.987544 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -11.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -195.239421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.239421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.239421 (E_RNA) where: Base-Base interactions energy: -74.533 where: short stacking energy: -67.196 Base-Backbone interact. energy: -0.360 local terms energy: -120.345805 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -180.416020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.416020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.416020 (E_RNA) where: Base-Base interactions energy: -60.043 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.125 local terms energy: -120.247957 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: 3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -167.598711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.598711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.598711 (E_RNA) where: Base-Base interactions energy: -58.792 where: short stacking energy: -33.718 Base-Backbone interact. energy: -0.795 local terms energy: -108.011185 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -1.807 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -639.172498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.172498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.172498 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -178.052 Base-Backbone interact. energy: 0.146 local terms energy: -226.734616 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -601.708414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.708414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708414 (E_RNA) where: Base-Base interactions energy: -383.910 where: short stacking energy: -182.781 Base-Backbone interact. energy: -2.550 local terms energy: -215.247957 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -574.024161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.024161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024161 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.535 local terms energy: -193.359845 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -490.785423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.785423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.785423 (E_RNA) where: Base-Base interactions energy: -296.244 where: short stacking energy: -150.474 Base-Backbone interact. energy: -1.334 local terms energy: -193.207385 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.884 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -401.564917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.564917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.564917 (E_RNA) where: Base-Base interactions energy: -228.732 where: short stacking energy: -114.055 Base-Backbone interact. energy: -2.125 local terms energy: -170.708089 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -372.377489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.377489 (E_RNA) where: Base-Base interactions energy: -219.511 where: short stacking energy: -114.205 Base-Backbone interact. energy: 0.291 local terms energy: -153.157531 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -25.706 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -241.737481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.737481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.737481 (E_RNA) where: Base-Base interactions energy: -121.297 where: short stacking energy: -69.896 Base-Backbone interact. energy: -0.951 local terms energy: -119.489673 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -190.834050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.834050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.834050 (E_RNA) where: Base-Base interactions energy: -52.133 where: short stacking energy: -45.344 Base-Backbone interact. energy: -0.667 local terms energy: -138.033378 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -202.152018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.152018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.152018 (E_RNA) where: Base-Base interactions energy: -79.139 where: short stacking energy: -56.301 Base-Backbone interact. energy: 0.115 local terms energy: -123.128846 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -10.662 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: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -178.179691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.179691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.179691 (E_RNA) where: Base-Base interactions energy: -63.086 where: short stacking energy: -43.855 Base-Backbone interact. energy: 0.372 local terms energy: -115.465286 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: 6.021 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -627.321512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.321512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.321512 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -183.764 Base-Backbone interact. energy: 0.647 local terms energy: -222.950565 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -61.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -580.201583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201583 (E_RNA) where: Base-Base interactions energy: -372.006 where: short stacking energy: -165.640 Base-Backbone interact. energy: -2.517 local terms energy: -205.679099 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -50.444 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: 106 Temperature: 1.000000 Total energy: -578.218131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.218131 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -165.257 Base-Backbone interact. energy: 0.134 local terms energy: -188.713500 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -468.781208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.781208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.781208 (E_RNA) where: Base-Base interactions energy: -294.856 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.389 local terms energy: -173.537030 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -36.249 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -423.574859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.574859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.574859 (E_RNA) where: Base-Base interactions energy: -275.066 where: short stacking energy: -119.416 Base-Backbone interact. energy: 0.564 local terms energy: -149.072556 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -363.062470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.062470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.062470 (E_RNA) where: Base-Base interactions energy: -209.418 where: short stacking energy: -96.859 Base-Backbone interact. energy: -1.944 local terms energy: -151.700495 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -215.126700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.126700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.126700 (E_RNA) where: Base-Base interactions energy: -74.666 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.670 local terms energy: -139.790102 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: 0.222 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -203.499025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.499025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.499025 (E_RNA) where: Base-Base interactions energy: -72.847 where: short stacking energy: -58.474 Base-Backbone interact. energy: -1.626 local terms energy: -129.025844 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: 4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -183.973383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.973383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.973383 (E_RNA) where: Base-Base interactions energy: -77.646 where: short stacking energy: -35.372 Base-Backbone interact. energy: 1.305 local terms energy: -107.632253 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: 11.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -160.782581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.782581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.782581 (E_RNA) where: Base-Base interactions energy: -53.090 where: short stacking energy: -48.199 Base-Backbone interact. energy: -0.188 local terms energy: -107.504559 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: 7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -636.662720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.662720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.662720 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -199.400 Base-Backbone interact. energy: -0.451 local terms energy: -227.604085 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -590.000052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000052 (E_RNA) where: Base-Base interactions energy: -380.841 where: short stacking energy: -178.564 Base-Backbone interact. energy: -0.490 local terms energy: -208.668700 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -56.143 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -591.727851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.727851 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -173.998 Base-Backbone interact. energy: 0.238 local terms energy: -204.821130 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -499.068619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.068619 (E_RNA) where: Base-Base interactions energy: -310.329 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.065 local terms energy: -188.674251 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -433.344765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.344765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.344765 (E_RNA) where: Base-Base interactions energy: -259.022 where: short stacking energy: -127.720 Base-Backbone interact. energy: 1.325 local terms energy: -175.647567 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -392.027553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.027553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027553 (E_RNA) where: Base-Base interactions energy: -228.364 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.988 local terms energy: -162.675314 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -211.426462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.426462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.426462 (E_RNA) where: Base-Base interactions energy: -82.828 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.412 local terms energy: -128.185670 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -214.111259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.111259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.111259 (E_RNA) where: Base-Base interactions energy: -72.975 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.684 local terms energy: -140.452278 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -169.923432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.923432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.923432 (E_RNA) where: Base-Base interactions energy: -48.111 where: short stacking energy: -37.826 Base-Backbone interact. energy: -1.544 local terms energy: -120.268465 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -18.698 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: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -174.795246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.795246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.795246 (E_RNA) where: Base-Base interactions energy: -49.530 where: short stacking energy: -45.716 Base-Backbone interact. energy: -0.470 local terms energy: -124.795287 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -631.905659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.905659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.905659 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -196.650 Base-Backbone interact. energy: 0.114 local terms energy: -227.560295 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -618.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.507299 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -196.996 Base-Backbone interact. energy: -2.708 local terms energy: -219.152508 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -580.277544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277544 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.526 local terms energy: -187.876652 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -44.433 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -520.526457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.526457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.526457 (E_RNA) where: Base-Base interactions energy: -328.215 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.415 local terms energy: -191.896875 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -437.158057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.158057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.158057 (E_RNA) where: Base-Base interactions energy: -260.634 where: short stacking energy: -128.414 Base-Backbone interact. energy: -0.143 local terms energy: -176.381206 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -385.322162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.322162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.322162 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -117.980 Base-Backbone interact. energy: -0.624 local terms energy: -158.039680 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -209.221030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.221030 (E_RNA) where: Base-Base interactions energy: -79.172 where: short stacking energy: -56.635 Base-Backbone interact. energy: -1.490 local terms energy: -128.559097 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: 3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -200.703652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.703652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.703652 (E_RNA) where: Base-Base interactions energy: -75.566 where: short stacking energy: -43.205 Base-Backbone interact. energy: -0.552 local terms energy: -124.585960 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -183.955798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.955798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.955798 (E_RNA) where: Base-Base interactions energy: -70.544 where: short stacking energy: -54.239 Base-Backbone interact. energy: 0.616 local terms energy: -114.028380 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -14.531 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: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -153.574469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.574469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.574469 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -47.872 Base-Backbone interact. energy: -0.597 local terms energy: -96.984094 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: 13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -635.648877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.648877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.648877 (E_RNA) where: Base-Base interactions energy: -400.346 where: short stacking energy: -192.929 Base-Backbone interact. energy: -0.346 local terms energy: -234.956107 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -68.018 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: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -609.911176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.911176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.911176 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -201.689 Base-Backbone interact. energy: -0.671 local terms energy: -201.525016 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -585.761116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761116 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.075 local terms energy: -200.730509 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -522.595251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.595251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.595251 (E_RNA) where: Base-Base interactions energy: -328.837 where: short stacking energy: -166.440 Base-Backbone interact. energy: 1.026 local terms energy: -194.783967 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -435.633535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.633535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.633535 (E_RNA) where: Base-Base interactions energy: -263.955 where: short stacking energy: -126.801 Base-Backbone interact. energy: -0.427 local terms energy: -171.251825 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -370.041279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.041279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.041279 (E_RNA) where: Base-Base interactions energy: -215.113 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.336 local terms energy: -154.592699 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -27.907 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -192.200055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.200055 (E_RNA) where: Base-Base interactions energy: -63.434 where: short stacking energy: -51.416 Base-Backbone interact. energy: -0.972 local terms energy: -127.793999 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: 4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -196.627836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.627836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.627836 (E_RNA) where: Base-Base interactions energy: -62.286 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.615 local terms energy: -133.726571 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -165.510954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.510954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.510954 (E_RNA) where: Base-Base interactions energy: -53.242 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.671 local terms energy: -111.598283 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: 11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -178.314294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.314294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.314294 (E_RNA) where: Base-Base interactions energy: -61.254 where: short stacking energy: -41.959 Base-Backbone interact. energy: 2.706 local terms energy: -119.767114 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -24.228 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -607.907094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.907094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907094 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -194.473 Base-Backbone interact. energy: -0.288 local terms energy: -219.019809 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -61.062 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: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -600.828485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.828485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828485 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -178.158 Base-Backbone interact. energy: -0.104 local terms energy: -204.551792 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -57.555 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -570.549319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549319 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.093 local terms energy: -196.018621 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.408 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -519.712401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.712401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.712401 (E_RNA) where: Base-Base interactions energy: -333.715 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.883 local terms energy: -185.114307 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -432.366319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.366319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.366319 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -138.005 Base-Backbone interact. energy: 2.042 local terms energy: -181.473039 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -388.846895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.846895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.846895 (E_RNA) where: Base-Base interactions energy: -212.146 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.307 local terms energy: -176.393733 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -29.266 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -267.043765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.043765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.043765 (E_RNA) where: Base-Base interactions energy: -130.260 where: short stacking energy: -80.562 Base-Backbone interact. energy: -0.288 local terms energy: -136.495310 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -199.197773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.197773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.197773 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -65.225 Base-Backbone interact. energy: -1.561 local terms energy: -131.648216 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -8.841 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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -192.451070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.451070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.451070 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -44.018 Base-Backbone interact. energy: -0.872 local terms energy: -123.744274 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -184.311629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.311629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.311629 (E_RNA) where: Base-Base interactions energy: -65.675 where: short stacking energy: -47.163 Base-Backbone interact. energy: -0.863 local terms energy: -117.773082 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.994827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994827 (E_RNA) where: Base-Base interactions energy: -383.876 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.270 local terms energy: -218.849440 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -63.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -590.316313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316313 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -181.349 Base-Backbone interact. energy: -0.214 local terms energy: -191.820798 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -46.447 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.994000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994000 (E_RNA) where: Base-Base interactions energy: -384.996 where: short stacking energy: -187.178 Base-Backbone interact. energy: -0.137 local terms energy: -208.861206 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -521.555245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.555245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555245 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.365 local terms energy: -179.675820 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -47.829 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -393.529609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.529609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.529609 (E_RNA) where: Base-Base interactions energy: -230.169 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.700 local terms energy: -162.660627 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -22.749 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -390.220812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.220812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.220812 (E_RNA) where: Base-Base interactions energy: -217.791 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.047 local terms energy: -172.382716 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -269.625119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.625119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.625119 (E_RNA) where: Base-Base interactions energy: -132.821 where: short stacking energy: -78.115 Base-Backbone interact. energy: -1.303 local terms energy: -135.500477 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -190.966036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.966036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.966036 (E_RNA) where: Base-Base interactions energy: -70.224 where: short stacking energy: -59.812 Base-Backbone interact. energy: 0.579 local terms energy: -121.320297 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: 2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -194.653917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.653917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.653917 (E_RNA) where: Base-Base interactions energy: -58.345 where: short stacking energy: -39.177 Base-Backbone interact. energy: -0.676 local terms energy: -135.633646 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -176.371028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.371028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.371028 (E_RNA) where: Base-Base interactions energy: -56.660 where: short stacking energy: -48.728 Base-Backbone interact. energy: -3.606 local terms energy: -116.104668 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: 5.700 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -615.491768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.491768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.491768 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -188.695 Base-Backbone interact. energy: 0.111 local terms energy: -199.380174 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -584.916000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916000 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -180.564 Base-Backbone interact. energy: 0.478 local terms energy: -201.767079 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -59.399 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -538.842893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.842893 (E_RNA) where: Base-Base interactions energy: -349.356 where: short stacking energy: -178.558 Base-Backbone interact. energy: -0.164 local terms energy: -189.323158 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -54.445 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: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -567.832971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832971 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -183.270 Base-Backbone interact. energy: -1.463 local terms energy: -205.043849 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -393.237845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.237845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.237845 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -117.700 Base-Backbone interact. energy: -1.298 local terms energy: -167.531275 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -27.069 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -363.113935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.113935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.113935 (E_RNA) where: Base-Base interactions energy: -211.534 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.432 local terms energy: -151.148302 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -276.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.289194 (E_RNA) where: Base-Base interactions energy: -151.963 where: short stacking energy: -95.930 Base-Backbone interact. energy: 0.967 local terms energy: -125.293197 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -217.161227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.161227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.161227 (E_RNA) where: Base-Base interactions energy: -96.062 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.283 local terms energy: -120.816327 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -176.564066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.564066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.564066 (E_RNA) where: Base-Base interactions energy: -69.685 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.538 local terms energy: -106.340445 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -18.015 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -186.351585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.351585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.351585 (E_RNA) where: Base-Base interactions energy: -82.860 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.359 local terms energy: -103.132815 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.762328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.762328 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -187.181 Base-Backbone interact. energy: -0.315 local terms energy: -205.209272 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -52.567 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: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -581.245207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245207 (E_RNA) where: Base-Base interactions energy: -369.125 where: short stacking energy: -193.220 Base-Backbone interact. energy: -0.038 local terms energy: -212.082496 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -566.462369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462369 (E_RNA) where: Base-Base interactions energy: -357.261 where: short stacking energy: -187.451 Base-Backbone interact. energy: 0.441 local terms energy: -209.642116 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -57.859 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -558.010396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010396 (E_RNA) where: Base-Base interactions energy: -367.371 where: short stacking energy: -167.843 Base-Backbone interact. energy: 0.476 local terms energy: -191.114556 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -54.447 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: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -399.618524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.618524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.618524 (E_RNA) where: Base-Base interactions energy: -243.696 where: short stacking energy: -126.347 Base-Backbone interact. energy: -0.425 local terms energy: -155.497932 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -314.491714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.491714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.491714 (E_RNA) where: Base-Base interactions energy: -173.915 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.203 local terms energy: -140.372952 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -10.196 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -253.707923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.707923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.707923 (E_RNA) where: Base-Base interactions energy: -127.615 where: short stacking energy: -82.645 Base-Backbone interact. energy: 4.210 local terms energy: -130.303400 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -201.500251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.500251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.500251 (E_RNA) where: Base-Base interactions energy: -70.037 where: short stacking energy: -65.442 Base-Backbone interact. energy: 0.169 local terms energy: -131.632266 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -15.056 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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -182.209303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.209303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.209303 (E_RNA) where: Base-Base interactions energy: -78.904 where: short stacking energy: -55.397 Base-Backbone interact. energy: -0.781 local terms energy: -102.524164 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: 3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -167.344185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.344185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.344185 (E_RNA) where: Base-Base interactions energy: -42.342 where: short stacking energy: -40.524 Base-Backbone interact. energy: -0.987 local terms energy: -124.014838 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -16.648 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -639.338401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.338401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.338401 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -189.410 Base-Backbone interact. energy: -1.011 local terms energy: -228.798214 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -593.781890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781890 (E_RNA) where: Base-Base interactions energy: -386.354 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.723 local terms energy: -206.705086 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -571.976570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.976570 (E_RNA) where: Base-Base interactions energy: -368.601 where: short stacking energy: -178.797 Base-Backbone interact. energy: -1.062 local terms energy: -202.313129 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -59.113 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: 114 Temperature: 1.050000 Total energy: -523.250639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.250639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.250639 (E_RNA) where: Base-Base interactions energy: -317.882 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.228 local terms energy: -205.141324 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -366.444407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444407 (E_RNA) where: Base-Base interactions energy: -203.028 where: short stacking energy: -101.766 Base-Backbone interact. energy: 0.137 local terms energy: -163.552862 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -371.468288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.468288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.468288 (E_RNA) where: Base-Base interactions energy: -204.957 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.644 local terms energy: -165.867166 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -211.317716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.317716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.317716 (E_RNA) where: Base-Base interactions energy: -82.368 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.706 local terms energy: -128.243729 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: 5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -194.150214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.150214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.150214 (E_RNA) where: Base-Base interactions energy: -73.017 where: short stacking energy: -47.871 Base-Backbone interact. energy: 2.243 local terms energy: -123.376619 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -2.495 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -180.702534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.702534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.702534 (E_RNA) where: Base-Base interactions energy: -63.077 where: short stacking energy: -56.396 Base-Backbone interact. energy: -0.841 local terms energy: -116.784254 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -173.176899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.176899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.176899 (E_RNA) where: Base-Base interactions energy: -69.402 where: short stacking energy: -61.593 Base-Backbone interact. energy: -0.996 local terms energy: -102.778565 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: 5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -618.276541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.276541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.276541 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.735 local terms energy: -215.942377 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -55.793 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -605.719451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.719451 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -174.434 Base-Backbone interact. energy: 2.046 local terms energy: -224.643774 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -575.346126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346126 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.436 local terms energy: -194.027397 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -52.811 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -500.612130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.612130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612130 (E_RNA) where: Base-Base interactions energy: -317.395 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.546 local terms energy: -182.671534 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -366.051470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.051470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.051470 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -104.762 Base-Backbone interact. energy: 0.810 local terms energy: -164.576309 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -23.611 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -375.317044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.317044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.317044 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -103.865 Base-Backbone interact. energy: -1.120 local terms energy: -156.065781 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -21.825 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: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -224.496600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.496600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.496600 (E_RNA) where: Base-Base interactions energy: -114.890 where: short stacking energy: -76.536 Base-Backbone interact. energy: 0.190 local terms energy: -109.796510 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -183.634213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.634213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.634213 (E_RNA) where: Base-Base interactions energy: -66.420 where: short stacking energy: -56.834 Base-Backbone interact. energy: 1.874 local terms energy: -119.088168 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: 1.607 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -198.766292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.766292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.766292 (E_RNA) where: Base-Base interactions energy: -93.938 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.853 local terms energy: -103.975468 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: 1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -183.411966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.411966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.411966 (E_RNA) where: Base-Base interactions energy: -68.555 where: short stacking energy: -51.546 Base-Backbone interact. energy: -0.512 local terms energy: -114.344514 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: 5.523 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -633.374804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.374804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.374804 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -192.783 Base-Backbone interact. energy: -0.058 local terms energy: -213.713467 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -611.326276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.326276 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -180.598 Base-Backbone interact. energy: -2.849 local terms energy: -209.322877 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -575.417807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.417807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417807 (E_RNA) where: Base-Base interactions energy: -368.723 where: short stacking energy: -179.453 Base-Backbone interact. energy: -1.875 local terms energy: -204.819624 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -55.113 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: 116 Temperature: 1.050000 Total energy: -504.916394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916394 (E_RNA) where: Base-Base interactions energy: -325.121 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.034 local terms energy: -179.761488 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -390.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.711169 (E_RNA) where: Base-Base interactions energy: -215.456 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.585 local terms energy: -174.669866 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -370.929866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.929866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929866 (E_RNA) where: Base-Base interactions energy: -203.372 where: short stacking energy: -108.521 Base-Backbone interact. energy: -0.500 local terms energy: -167.057781 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -27.066 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -249.255047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.255047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.255047 (E_RNA) where: Base-Base interactions energy: -116.995 where: short stacking energy: -81.682 Base-Backbone interact. energy: -1.245 local terms energy: -131.014947 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -22.723 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -205.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.718272 (E_RNA) where: Base-Base interactions energy: -72.246 where: short stacking energy: -64.890 Base-Backbone interact. energy: 0.916 local terms energy: -134.387842 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -18.774 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: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -184.618851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.618851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.618851 (E_RNA) where: Base-Base interactions energy: -63.710 where: short stacking energy: -62.391 Base-Backbone interact. energy: -0.659 local terms energy: -120.249429 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -164.878539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.878539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.878539 (E_RNA) where: Base-Base interactions energy: -46.461 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.648 local terms energy: -117.769643 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: 2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -621.916473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.916473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.916473 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -184.540 Base-Backbone interact. energy: -0.075 local terms energy: -221.019767 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -601.176931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.176931 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -184.946 Base-Backbone interact. energy: -0.338 local terms energy: -215.405075 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -60.532 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -603.562472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.562472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562472 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -181.902 Base-Backbone interact. energy: -0.159 local terms energy: -203.253429 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -500.692014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692014 (E_RNA) where: Base-Base interactions energy: -309.678 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.314 local terms energy: -190.700002 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -401.359368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.359368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.359368 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.253 local terms energy: -160.017824 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -22.427 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: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -376.043050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.043050 (E_RNA) where: Base-Base interactions energy: -214.235 where: short stacking energy: -100.302 Base-Backbone interact. energy: 0.681 local terms energy: -162.488939 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -272.134540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.134540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.134540 (E_RNA) where: Base-Base interactions energy: -127.333 where: short stacking energy: -71.903 Base-Backbone interact. energy: 2.089 local terms energy: -146.890760 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -14.606 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -206.779526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.779526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.779526 (E_RNA) where: Base-Base interactions energy: -71.718 where: short stacking energy: -58.010 Base-Backbone interact. energy: -1.236 local terms energy: -133.825755 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -177.289431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.289431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.289431 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -39.842 Base-Backbone interact. energy: 1.318 local terms energy: -102.861501 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: 3.363 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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -160.274528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.274528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.274528 (E_RNA) where: Base-Base interactions energy: -45.776 where: short stacking energy: -43.890 Base-Backbone interact. energy: -0.215 local terms energy: -114.283273 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: 3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -627.457855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457855 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -191.170 Base-Backbone interact. energy: -1.190 local terms energy: -203.153346 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -61.071 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -573.505425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.505425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505425 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -180.997 Base-Backbone interact. energy: -0.457 local terms energy: -211.738883 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -36.153 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -580.611400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.611400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611400 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -170.559 Base-Backbone interact. energy: 0.253 local terms energy: -202.075237 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -514.376307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.376307 (E_RNA) where: Base-Base interactions energy: -327.212 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.177 local terms energy: -186.987248 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -388.232619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.232619 (E_RNA) where: Base-Base interactions energy: -210.608 where: short stacking energy: -100.748 Base-Backbone interact. energy: 0.251 local terms energy: -177.875475 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -24.714 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: 118 Temperature: 1.150000 Total energy: -390.475452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.475452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.475452 (E_RNA) where: Base-Base interactions energy: -239.795 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.186 local terms energy: -150.494078 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -22.991 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -248.763258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.763258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.763258 (E_RNA) where: Base-Base interactions energy: -114.699 where: short stacking energy: -59.915 Base-Backbone interact. energy: -0.904 local terms energy: -133.160824 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -3.410 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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -198.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.649556 (E_RNA) where: Base-Base interactions energy: -72.009 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.285 local terms energy: -126.354974 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -169.385161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.385161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.385161 (E_RNA) where: Base-Base interactions energy: -48.158 where: short stacking energy: -44.061 Base-Backbone interact. energy: -2.834 local terms energy: -118.392874 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -176.476308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.476308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.476308 (E_RNA) where: Base-Base interactions energy: -53.739 where: short stacking energy: -40.575 Base-Backbone interact. energy: 1.247 local terms energy: -123.984817 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: 8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -628.258967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.258967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.258967 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -191.241 Base-Backbone interact. energy: -0.410 local terms energy: -216.019247 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -60.195 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -616.446747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.446747 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -185.423 Base-Backbone interact. energy: -0.663 local terms energy: -215.382081 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -571.088113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.088113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088113 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.769 local terms energy: -203.860360 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -49.726 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: 119 Temperature: 1.050000 Total energy: -508.758575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.758575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758575 (E_RNA) where: Base-Base interactions energy: -321.450 where: short stacking energy: -148.108 Base-Backbone interact. energy: 1.005 local terms energy: -188.313166 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -26.582 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -388.592862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.592862 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -118.419 Base-Backbone interact. energy: -2.998 local terms energy: -152.683424 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -22.423 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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -379.884359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.884359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.884359 (E_RNA) where: Base-Base interactions energy: -213.309 where: short stacking energy: -109.247 Base-Backbone interact. energy: 0.747 local terms energy: -167.322517 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -311.581439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.581439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.581439 (E_RNA) where: Base-Base interactions energy: -173.690 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.441 local terms energy: -137.450260 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -210.611405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.611405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.611405 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -61.329 Base-Backbone interact. energy: 0.094 local terms energy: -142.100176 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -16.476 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -200.255596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.255596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.255596 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -49.982 Base-Backbone interact. energy: 0.859 local terms energy: -125.152369 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -187.420989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.420989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.420989 (E_RNA) where: Base-Base interactions energy: -70.909 where: short stacking energy: -42.278 Base-Backbone interact. energy: -0.302 local terms energy: -116.209747 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: 3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -626.799432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.799432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.799432 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -187.894 Base-Backbone interact. energy: -0.818 local terms energy: -222.106164 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -64.154 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.663298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663298 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -177.042 Base-Backbone interact. energy: -1.055 local terms energy: -198.473777 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -582.221332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.221332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221332 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -177.428 Base-Backbone interact. energy: -0.385 local terms energy: -215.456999 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -31.532 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: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -512.259542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.259542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.259542 (E_RNA) where: Base-Base interactions energy: -333.046 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.584 local terms energy: -178.630095 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -404.499622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.499622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.499622 (E_RNA) where: Base-Base interactions energy: -230.353 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.071 local terms energy: -174.075623 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -407.621654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.621654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.621654 (E_RNA) where: Base-Base interactions energy: -256.363 where: short stacking energy: -123.220 Base-Backbone interact. energy: -4.480 local terms energy: -146.779414 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -318.138419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.138419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.138419 (E_RNA) where: Base-Base interactions energy: -176.284 where: short stacking energy: -84.709 Base-Backbone interact. energy: -1.089 local terms energy: -140.764955 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -220.147902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.147902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.147902 (E_RNA) where: Base-Base interactions energy: -87.305 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.379 local terms energy: -132.463303 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -183.481003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.481003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.481003 (E_RNA) where: Base-Base interactions energy: -45.774 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.772 local terms energy: -136.935062 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -185.834307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.834307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.834307 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -42.488 Base-Backbone interact. energy: -1.361 local terms energy: -106.999329 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: 11.462 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -614.207344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.207344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.207344 (E_RNA) where: Base-Base interactions energy: -388.041 where: short stacking energy: -200.677 Base-Backbone interact. energy: -0.888 local terms energy: -225.279094 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -63.738 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -597.459571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459571 (E_RNA) where: Base-Base interactions energy: -399.541 where: short stacking energy: -190.553 Base-Backbone interact. energy: -0.314 local terms energy: -197.604457 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -59.309 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: 121 Temperature: 1.000000 Total energy: -587.927516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.927516 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.410 local terms energy: -198.901389 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -472.165454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.165454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.165454 (E_RNA) where: Base-Base interactions energy: -297.718 where: short stacking energy: -140.211 Base-Backbone interact. energy: 0.159 local terms energy: -174.606024 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -21.660 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: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -389.082361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.082361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082361 (E_RNA) where: Base-Base interactions energy: -222.894 where: short stacking energy: -114.673 Base-Backbone interact. energy: -0.853 local terms energy: -165.335020 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -373.985772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.985772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.985772 (E_RNA) where: Base-Base interactions energy: -215.976 where: short stacking energy: -104.340 Base-Backbone interact. energy: -1.034 local terms energy: -156.975893 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.502 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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -336.091259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.091259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.091259 (E_RNA) where: Base-Base interactions energy: -177.350 where: short stacking energy: -105.915 Base-Backbone interact. energy: -0.313 local terms energy: -158.427720 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -197.290357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.290357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.290357 (E_RNA) where: Base-Base interactions energy: -66.244 where: short stacking energy: -41.330 Base-Backbone interact. energy: -1.449 local terms energy: -129.597424 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: 9.649 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -176.409126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.409126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.409126 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.509 local terms energy: -123.939313 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: 6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -184.444236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.444236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.444236 (E_RNA) where: Base-Base interactions energy: -58.065 where: short stacking energy: -40.477 Base-Backbone interact. energy: 0.962 local terms energy: -127.340957 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -21.022 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -602.119980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.119980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119980 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.972 local terms energy: -222.533427 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -584.110642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110642 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -181.142 Base-Backbone interact. energy: -0.108 local terms energy: -208.885704 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -580.890631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890631 (E_RNA) where: Base-Base interactions energy: -375.463 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.495 local terms energy: -204.933502 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -31.428 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: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -512.718539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718539 (E_RNA) where: Base-Base interactions energy: -322.684 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.548 local terms energy: -189.486728 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -401.747832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.747832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.747832 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -122.776 Base-Backbone interact. energy: 0.078 local terms energy: -170.695822 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -37.344 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -348.376681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.376681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.376681 (E_RNA) where: Base-Base interactions energy: -196.961 where: short stacking energy: -97.213 Base-Backbone interact. energy: -0.635 local terms energy: -150.780515 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -356.769763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.769763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.769763 (E_RNA) where: Base-Base interactions energy: -204.579 where: short stacking energy: -104.278 Base-Backbone interact. energy: -0.266 local terms energy: -151.925278 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -21.640 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -215.491534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.491534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.491534 (E_RNA) where: Base-Base interactions energy: -80.524 where: short stacking energy: -69.392 Base-Backbone interact. energy: -0.747 local terms energy: -134.221385 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -173.338881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.338881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.338881 (E_RNA) where: Base-Base interactions energy: -45.247 where: short stacking energy: -44.104 Base-Backbone interact. energy: 0.174 local terms energy: -128.266047 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: 2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -170.353108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.353108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.353108 (E_RNA) where: Base-Base interactions energy: -65.139 where: short stacking energy: -47.149 Base-Backbone interact. energy: 0.335 local terms energy: -105.549486 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -622.410801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.410801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.410801 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -188.149 Base-Backbone interact. energy: -0.083 local terms energy: -221.362336 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -603.956791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.956791 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -188.228 Base-Backbone interact. energy: -0.929 local terms energy: -208.206309 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -570.214820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214820 (E_RNA) where: Base-Base interactions energy: -362.009 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.861 local terms energy: -207.345293 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -48.852 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -495.599012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.599012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599012 (E_RNA) where: Base-Base interactions energy: -309.311 where: short stacking energy: -143.881 Base-Backbone interact. energy: 0.460 local terms energy: -186.748127 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -394.819962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.819962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.819962 (E_RNA) where: Base-Base interactions energy: -225.354 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.451 local terms energy: -169.014333 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -378.137202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.137202 (E_RNA) where: Base-Base interactions energy: -211.320 where: short stacking energy: -105.723 Base-Backbone interact. energy: -1.576 local terms energy: -165.241765 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -26.312 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -356.216967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.216967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.216967 (E_RNA) where: Base-Base interactions energy: -197.459 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.931 local terms energy: -157.826919 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -184.138716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.138716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.138716 (E_RNA) where: Base-Base interactions energy: -66.840 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.916 local terms energy: -116.382441 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: 12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -196.194400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.194400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.194400 (E_RNA) where: Base-Base interactions energy: -72.318 where: short stacking energy: -39.664 Base-Backbone interact. energy: -0.332 local terms energy: -123.544114 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -157.296320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.296320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.296320 (E_RNA) where: Base-Base interactions energy: -43.595 where: short stacking energy: -42.346 Base-Backbone interact. energy: 0.419 local terms energy: -114.119759 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: 12.384 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: 124 Temperature: 0.900000 Total energy: -614.187622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.187622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.187622 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.052 local terms energy: -205.802924 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -602.766237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.766237 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -184.207 Base-Backbone interact. energy: -0.364 local terms energy: -213.198596 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -564.255483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.255483 (E_RNA) where: Base-Base interactions energy: -356.293 where: short stacking energy: -165.271 Base-Backbone interact. energy: 1.926 local terms energy: -209.888328 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -51.712 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -496.057353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.057353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057353 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -150.461 Base-Backbone interact. energy: -0.922 local terms energy: -183.764490 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -405.115518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.115518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.115518 (E_RNA) where: Base-Base interactions energy: -234.731 where: short stacking energy: -126.153 Base-Backbone interact. energy: 0.386 local terms energy: -170.770342 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -30.503 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: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -387.649594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.649594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.649594 (E_RNA) where: Base-Base interactions energy: -223.788 where: short stacking energy: -126.395 Base-Backbone interact. energy: 3.671 local terms energy: -167.532332 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -359.703149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.703149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.703149 (E_RNA) where: Base-Base interactions energy: -208.373 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.997 local terms energy: -150.333233 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -180.572497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.572497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.572497 (E_RNA) where: Base-Base interactions energy: -61.490 where: short stacking energy: -61.285 Base-Backbone interact. energy: 1.028 local terms energy: -120.109901 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: 5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -173.530115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.530115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.530115 (E_RNA) where: Base-Base interactions energy: -65.096 where: short stacking energy: -46.620 Base-Backbone interact. energy: 1.889 local terms energy: -110.323219 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: 10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -175.014503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.014503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.014503 (E_RNA) where: Base-Base interactions energy: -56.262 where: short stacking energy: -41.427 Base-Backbone interact. energy: -0.442 local terms energy: -118.310840 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: 3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -628.616356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.616356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.616356 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -190.539 Base-Backbone interact. energy: -0.477 local terms energy: -219.673099 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -615.501660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.501660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.501660 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -189.930 Base-Backbone interact. energy: -0.155 local terms energy: -236.365992 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -554.992402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.992402 (E_RNA) where: Base-Base interactions energy: -364.133 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.349 local terms energy: -190.510435 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -491.719014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.719014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.719014 (E_RNA) where: Base-Base interactions energy: -311.218 where: short stacking energy: -140.128 Base-Backbone interact. energy: -1.446 local terms energy: -179.054646 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -399.648589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.648589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.648589 (E_RNA) where: Base-Base interactions energy: -226.205 where: short stacking energy: -103.548 Base-Backbone interact. energy: 0.976 local terms energy: -174.420069 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -391.010528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010528 (E_RNA) where: Base-Base interactions energy: -239.859 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.453 local terms energy: -150.698002 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -348.476707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.476707 (E_RNA) where: Base-Base interactions energy: -193.345 where: short stacking energy: -100.656 Base-Backbone interact. energy: -0.405 local terms energy: -154.726397 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -21.837 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -208.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.110532 (E_RNA) where: Base-Base interactions energy: -72.466 where: short stacking energy: -67.339 Base-Backbone interact. energy: -0.756 local terms energy: -134.888426 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -181.831357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.831357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.831357 (E_RNA) where: Base-Base interactions energy: -50.853 where: short stacking energy: -42.825 Base-Backbone interact. energy: -1.035 local terms energy: -129.944068 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: 1.581 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: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -172.830055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.830055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.830055 (E_RNA) where: Base-Base interactions energy: -57.911 where: short stacking energy: -55.469 Base-Backbone interact. energy: 3.168 local terms energy: -118.087238 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -616.922286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.922286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.922286 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -178.345 Base-Backbone interact. energy: 0.313 local terms energy: -207.206275 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -28.891 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: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -611.743078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.743078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.743078 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -182.445 Base-Backbone interact. energy: -1.299 local terms energy: -222.337344 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -64.700 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.027252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.027252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027252 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -182.953 Base-Backbone interact. energy: 0.078 local terms energy: -197.914896 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -22.131 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: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -512.790850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.790850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790850 (E_RNA) where: Base-Base interactions energy: -329.169 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.731 local terms energy: -182.891393 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -452.096653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.096653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.096653 (E_RNA) where: Base-Base interactions energy: -272.277 where: short stacking energy: -127.807 Base-Backbone interact. energy: -2.457 local terms energy: -177.363376 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -380.285261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.285261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.285261 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -114.225 Base-Backbone interact. energy: 1.825 local terms energy: -158.801781 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -365.169286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.169286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.169286 (E_RNA) where: Base-Base interactions energy: -205.652 where: short stacking energy: -107.349 Base-Backbone interact. energy: -0.628 local terms energy: -158.889463 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -27.164 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -180.569117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.569117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.569117 (E_RNA) where: Base-Base interactions energy: -54.269 where: short stacking energy: -38.567 Base-Backbone interact. energy: 1.472 local terms energy: -127.772590 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -1.379 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: 126 Temperature: 1.300000 Total energy: -201.048797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.048797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.048797 (E_RNA) where: Base-Base interactions energy: -77.887 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.412 local terms energy: -122.750004 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: 3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -159.344660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.344660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.344660 (E_RNA) where: Base-Base interactions energy: -65.684 where: short stacking energy: -44.301 Base-Backbone interact. energy: 0.290 local terms energy: -93.951242 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: 4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -624.476460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.476460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.476460 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.686 local terms energy: -209.830854 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -595.239637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239637 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -189.080 Base-Backbone interact. energy: -0.251 local terms energy: -216.794847 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -61.728 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: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -555.092059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.092059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.092059 (E_RNA) where: Base-Base interactions energy: -358.331 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.286 local terms energy: -196.475144 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -50.425 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -508.341603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.341603 (E_RNA) where: Base-Base interactions energy: -324.174 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.318 local terms energy: -183.850303 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -51.387 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -443.480240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.480240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.480240 (E_RNA) where: Base-Base interactions energy: -262.738 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.894 local terms energy: -179.848616 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -380.581397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.581397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.581397 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.608 local terms energy: -156.864603 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -22.873 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: 127 Temperature: 1.200000 Total energy: -356.478994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.478994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.478994 (E_RNA) where: Base-Base interactions energy: -200.677 where: short stacking energy: -106.598 Base-Backbone interact. energy: 1.336 local terms energy: -157.137958 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -30.350 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -195.788940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.788940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.788940 (E_RNA) where: Base-Base interactions energy: -78.325 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.416 local terms energy: -117.047663 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -203.170586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.170586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.170586 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -51.316 Base-Backbone interact. energy: -1.081 local terms energy: -118.018701 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -165.387103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.387103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.387103 (E_RNA) where: Base-Base interactions energy: -56.020 where: short stacking energy: -54.565 Base-Backbone interact. energy: 2.119 local terms energy: -111.485226 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -624.657342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.657342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.657342 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -186.326 Base-Backbone interact. energy: -0.333 local terms energy: -210.195566 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -615.650311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.650311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.650311 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.042 local terms energy: -224.515227 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -32.987 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -570.837724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837724 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -180.802 Base-Backbone interact. energy: -0.245 local terms energy: -191.504483 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -55.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -506.794936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.794936 (E_RNA) where: Base-Base interactions energy: -327.816 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.374 local terms energy: -178.605138 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -431.328153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.328153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.328153 (E_RNA) where: Base-Base interactions energy: -256.518 where: short stacking energy: -116.899 Base-Backbone interact. energy: -0.977 local terms energy: -173.833392 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -376.134485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.134485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.134485 (E_RNA) where: Base-Base interactions energy: -211.222 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.282 local terms energy: -164.630199 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -377.481202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.481202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.481202 (E_RNA) where: Base-Base interactions energy: -217.334 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.402 local terms energy: -159.745342 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -183.737768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.737768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.737768 (E_RNA) where: Base-Base interactions energy: -59.853 where: short stacking energy: -52.170 Base-Backbone interact. energy: -0.050 local terms energy: -123.834434 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -17.224 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: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -172.687347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.687347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.687347 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.625 local terms energy: -122.930527 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: 2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -188.369607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.369607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.369607 (E_RNA) where: Base-Base interactions energy: -58.025 where: short stacking energy: -34.811 Base-Backbone interact. energy: 0.089 local terms energy: -130.433487 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -654.708152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.708152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.708152 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -195.847 Base-Backbone interact. energy: 0.360 local terms energy: -226.309400 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -622.153152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.153152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.153152 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -189.163 Base-Backbone interact. energy: -0.054 local terms energy: -206.264495 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -31.717 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -588.912858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912858 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -173.956 Base-Backbone interact. energy: 0.296 local terms energy: -198.280910 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -513.928532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.928532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928532 (E_RNA) where: Base-Base interactions energy: -317.777 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.430 local terms energy: -195.721897 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -473.148148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.148148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.148148 (E_RNA) where: Base-Base interactions energy: -281.863 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.484 local terms energy: -190.801806 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -45.284 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: 129 Temperature: 1.150000 Total energy: -379.125784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.125784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.125784 (E_RNA) where: Base-Base interactions energy: -223.022 where: short stacking energy: -113.053 Base-Backbone interact. energy: 0.282 local terms energy: -156.385876 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -24.429 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -356.585799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.585799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.585799 (E_RNA) where: Base-Base interactions energy: -193.422 where: short stacking energy: -96.153 Base-Backbone interact. energy: 0.567 local terms energy: -163.730861 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -193.123437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.123437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.123437 (E_RNA) where: Base-Base interactions energy: -72.689 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.889 local terms energy: -119.545551 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -216.053314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.053314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.053314 (E_RNA) where: Base-Base interactions energy: -93.379 where: short stacking energy: -82.177 Base-Backbone interact. energy: -0.390 local terms energy: -122.284799 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -170.902987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.902987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.902987 (E_RNA) where: Base-Base interactions energy: -69.509 where: short stacking energy: -48.713 Base-Backbone interact. energy: -0.212 local terms energy: -101.181846 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: 7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -631.218952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.218952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.218952 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -200.464 Base-Backbone interact. energy: -0.495 local terms energy: -210.902191 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -67.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -628.331783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.331783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.331783 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -193.855 Base-Backbone interact. energy: -0.506 local terms energy: -206.980800 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -576.606577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606577 (E_RNA) where: Base-Base interactions energy: -379.741 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.365 local terms energy: -196.501050 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -521.699588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.699588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.699588 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -142.889 Base-Backbone interact. energy: -1.003 local terms energy: -187.041387 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -452.467067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.467067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.467067 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -134.976 Base-Backbone interact. energy: -1.981 local terms energy: -181.814251 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -375.571834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.571834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.571834 (E_RNA) where: Base-Base interactions energy: -212.137 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.676 local terms energy: -162.759166 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -28.511 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -384.157136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.157136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.157136 (E_RNA) where: Base-Base interactions energy: -239.117 where: short stacking energy: -93.929 Base-Backbone interact. energy: -0.327 local terms energy: -144.713277 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -194.592293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.592293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.592293 (E_RNA) where: Base-Base interactions energy: -76.394 where: short stacking energy: -58.174 Base-Backbone interact. energy: -0.191 local terms energy: -118.007484 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -192.964554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.964554 (E_RNA) where: Base-Base interactions energy: -66.637 where: short stacking energy: -55.258 Base-Backbone interact. energy: 3.257 local terms energy: -129.584075 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.670 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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -174.015021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.015021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.015021 (E_RNA) where: Base-Base interactions energy: -74.617 where: short stacking energy: -49.917 Base-Backbone interact. energy: 1.172 local terms energy: -100.570451 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -630.979927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.979927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.979927 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -198.860 Base-Backbone interact. energy: -0.070 local terms energy: -220.321652 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -63.451 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -621.921696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.921696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.921696 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -187.837 Base-Backbone interact. energy: 0.050 local terms energy: -212.090952 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -617.501861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.501861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.501861 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.278 local terms energy: -195.973770 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -512.041340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.041340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041340 (E_RNA) where: Base-Base interactions energy: -325.238 where: short stacking energy: -152.341 Base-Backbone interact. energy: -1.079 local terms energy: -185.724620 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -500.511881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.511881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.511881 (E_RNA) where: Base-Base interactions energy: -326.303 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.260 local terms energy: -173.949582 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -376.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.780866 (E_RNA) where: Base-Base interactions energy: -209.703 where: short stacking energy: -118.894 Base-Backbone interact. energy: 0.055 local terms energy: -167.132650 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -331.837901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837901 (E_RNA) where: Base-Base interactions energy: -186.947 where: short stacking energy: -83.211 Base-Backbone interact. energy: 0.007 local terms energy: -144.898215 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -191.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.801736 (E_RNA) where: Base-Base interactions energy: -67.269 where: short stacking energy: -49.569 Base-Backbone interact. energy: 1.370 local terms energy: -125.903083 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: 7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -196.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.797179 (E_RNA) where: Base-Base interactions energy: -79.965 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.503 local terms energy: -116.328748 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -166.656072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.656072 (E_RNA) where: Base-Base interactions energy: -66.187 where: short stacking energy: -50.827 Base-Backbone interact. energy: 5.122 local terms energy: -105.591264 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: 8.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -630.086435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.086435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.086435 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -195.910 Base-Backbone interact. energy: -0.361 local terms energy: -227.898893 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -612.230811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.230811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.230811 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -177.763 Base-Backbone interact. energy: 0.696 local terms energy: -203.782139 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -51.452 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -609.419334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.419334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.419334 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -178.908 Base-Backbone interact. energy: -0.328 local terms energy: -203.029866 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -55.705 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -511.356364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.356364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.356364 (E_RNA) where: Base-Base interactions energy: -321.577 where: short stacking energy: -155.033 Base-Backbone interact. energy: -2.062 local terms energy: -187.717354 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -512.179024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.179024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.179024 (E_RNA) where: Base-Base interactions energy: -332.196 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.105 local terms energy: -179.878323 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -389.323940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.323940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.323940 (E_RNA) where: Base-Base interactions energy: -216.245 where: short stacking energy: -115.751 Base-Backbone interact. energy: 1.177 local terms energy: -174.256591 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -342.945829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.945829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.945829 (E_RNA) where: Base-Base interactions energy: -196.197 where: short stacking energy: -89.420 Base-Backbone interact. energy: 0.082 local terms energy: -146.830599 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -192.203028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.203028 (E_RNA) where: Base-Base interactions energy: -68.468 where: short stacking energy: -60.161 Base-Backbone interact. energy: -0.524 local terms energy: -123.211100 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -14.847 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -191.961372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.961372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.961372 (E_RNA) where: Base-Base interactions energy: -77.658 where: short stacking energy: -61.612 Base-Backbone interact. energy: -2.042 local terms energy: -112.261388 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: 4.990 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -169.696048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.696048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.696048 (E_RNA) where: Base-Base interactions energy: -55.731 where: short stacking energy: -31.941 Base-Backbone interact. energy: 0.123 local terms energy: -114.087679 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -19.862 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -631.019230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.019230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.019230 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -184.406 Base-Backbone interact. energy: -0.652 local terms energy: -227.246596 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -60.836 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -623.441243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.441243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.441243 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -184.995 Base-Backbone interact. energy: -0.965 local terms energy: -213.980808 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -61.870 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: 133 Temperature: 1.000000 Total energy: -597.191495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.191495 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.172 local terms energy: -204.333530 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -525.428965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428965 (E_RNA) where: Base-Base interactions energy: -332.318 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.793 local terms energy: -192.318209 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -42.947 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: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -497.488965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.488965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.488965 (E_RNA) where: Base-Base interactions energy: -310.628 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.321 local terms energy: -186.540165 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -394.984114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.984114 (E_RNA) where: Base-Base interactions energy: -234.411 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.923 local terms energy: -159.649995 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -29.908 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -343.308284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.308284 (E_RNA) where: Base-Base interactions energy: -186.481 where: short stacking energy: -85.724 Base-Backbone interact. energy: -0.601 local terms energy: -156.226247 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -15.220 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: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -189.174941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.174941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.174941 (E_RNA) where: Base-Base interactions energy: -57.646 where: short stacking energy: -57.278 Base-Backbone interact. energy: -1.397 local terms energy: -130.131613 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -188.490498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.490498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.490498 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -50.118 Base-Backbone interact. energy: 0.370 local terms energy: -125.924729 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -181.861736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.861736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.861736 (E_RNA) where: Base-Base interactions energy: -62.288 where: short stacking energy: -55.780 Base-Backbone interact. energy: -0.766 local terms energy: -118.807197 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -626.331257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.331257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.331257 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -189.980 Base-Backbone interact. energy: 0.103 local terms energy: -228.354614 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -62.592 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -624.939082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.939082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.939082 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -189.952 Base-Backbone interact. energy: -0.611 local terms energy: -220.200539 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -59.389 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -588.552249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552249 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.412 local terms energy: -194.386180 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -498.976720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.976720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.976720 (E_RNA) where: Base-Base interactions energy: -324.013 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.344 local terms energy: -174.619838 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -44.319 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: 134 Temperature: 1.100000 Total energy: -493.974390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.974390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.974390 (E_RNA) where: Base-Base interactions energy: -315.130 where: short stacking energy: -140.095 Base-Backbone interact. energy: 0.326 local terms energy: -179.170318 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -382.125540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.125540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.125540 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -108.624 Base-Backbone interact. energy: -1.041 local terms energy: -159.958014 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -366.886737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886737 (E_RNA) where: Base-Base interactions energy: -215.741 where: short stacking energy: -103.303 Base-Backbone interact. energy: 0.253 local terms energy: -151.398841 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -258.948219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.948219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.948219 (E_RNA) where: Base-Base interactions energy: -124.543 where: short stacking energy: -66.830 Base-Backbone interact. energy: 0.569 local terms energy: -134.973963 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -6.989 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: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -192.831424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.831424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.831424 (E_RNA) where: Base-Base interactions energy: -67.828 where: short stacking energy: -52.767 Base-Backbone interact. energy: -1.754 local terms energy: -123.249497 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: 3.682 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -171.465796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.465796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.465796 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -44.750 Base-Backbone interact. energy: 0.814 local terms energy: -125.356320 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -615.657660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.657660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.657660 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -191.020 Base-Backbone interact. energy: -1.095 local terms energy: -223.906316 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -624.712860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.712860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.712860 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -190.579 Base-Backbone interact. energy: -3.964 local terms energy: -201.503912 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -27.741 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -592.039238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039238 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -180.844 Base-Backbone interact. energy: -0.391 local terms energy: -209.244491 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -520.291034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.291034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.291034 (E_RNA) where: Base-Base interactions energy: -330.990 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.505 local terms energy: -188.796810 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -45.273 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -460.446284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.446284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.446284 (E_RNA) where: Base-Base interactions energy: -276.064 where: short stacking energy: -134.693 Base-Backbone interact. energy: -1.712 local terms energy: -182.670264 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -40.109 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -369.357855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.357855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.357855 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -102.078 Base-Backbone interact. energy: 0.279 local terms energy: -146.491033 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -368.843893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.843893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.843893 (E_RNA) where: Base-Base interactions energy: -207.886 where: short stacking energy: -109.464 Base-Backbone interact. energy: -1.016 local terms energy: -159.941696 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -257.794586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.794586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.794586 (E_RNA) where: Base-Base interactions energy: -133.213 where: short stacking energy: -74.172 Base-Backbone interact. energy: 0.673 local terms energy: -125.254363 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -11.428 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -176.456734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.456734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.456734 (E_RNA) where: Base-Base interactions energy: -61.693 where: short stacking energy: -44.966 Base-Backbone interact. energy: 3.746 local terms energy: -118.509447 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: 2.220 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -201.594793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.594793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.594793 (E_RNA) where: Base-Base interactions energy: -80.617 where: short stacking energy: -59.522 Base-Backbone interact. energy: -0.891 local terms energy: -120.086242 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: 2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -641.257333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.257333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.257333 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -194.041 Base-Backbone interact. energy: -0.460 local terms energy: -210.057933 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -58.157 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: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -633.198669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.198669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.198669 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -209.740 Base-Backbone interact. energy: -0.070 local terms energy: -218.646039 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -34.065 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -584.509511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.509511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.509511 (E_RNA) where: Base-Base interactions energy: -386.795 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.363 local terms energy: -197.351113 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.801 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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -535.051468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.051468 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -165.546 Base-Backbone interact. energy: -2.694 local terms energy: -194.138299 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.003 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -477.379139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.379139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.379139 (E_RNA) where: Base-Base interactions energy: -289.629 where: short stacking energy: -127.025 Base-Backbone interact. energy: 0.146 local terms energy: -187.896062 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -36.226 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -378.962467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.962467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.962467 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -109.621 Base-Backbone interact. energy: -0.339 local terms energy: -163.050704 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -360.371551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.371551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.371551 (E_RNA) where: Base-Base interactions energy: -209.710 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.915 local terms energy: -149.746235 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -23.071 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -284.959368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.959368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.959368 (E_RNA) where: Base-Base interactions energy: -134.181 where: short stacking energy: -88.411 Base-Backbone interact. energy: -0.501 local terms energy: -150.277827 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -179.544240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.544240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.544240 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.599 local terms energy: -133.390407 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: 10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -188.596415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.596415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.596415 (E_RNA) where: Base-Base interactions energy: -68.462 where: short stacking energy: -51.956 Base-Backbone interact. energy: 2.156 local terms energy: -122.290916 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -644.568953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.568953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.568953 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -186.185 Base-Backbone interact. energy: -0.677 local terms energy: -221.007175 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -65.155 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -599.982286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982286 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -186.300 Base-Backbone interact. energy: -0.080 local terms energy: -202.650343 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -599.225396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225396 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -193.112 Base-Backbone interact. energy: -1.248 local terms energy: -215.129637 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -537.054897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054897 (E_RNA) where: Base-Base interactions energy: -335.871 where: short stacking energy: -154.327 Base-Backbone interact. energy: 0.208 local terms energy: -201.391975 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -481.598081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.598081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.598081 (E_RNA) where: Base-Base interactions energy: -288.427 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.221 local terms energy: -192.950171 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.602 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -379.521453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.521453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.521453 (E_RNA) where: Base-Base interactions energy: -213.438 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.232 local terms energy: -165.851645 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -355.649826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.649826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.649826 (E_RNA) where: Base-Base interactions energy: -185.885 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.974 local terms energy: -168.791230 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -21.832 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: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -251.011542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.011542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.011542 (E_RNA) where: Base-Base interactions energy: -115.526 where: short stacking energy: -62.238 Base-Backbone interact. energy: -0.483 local terms energy: -135.002463 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -8.245 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -175.022118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.022118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.022118 (E_RNA) where: Base-Base interactions energy: -48.239 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.474 local terms energy: -126.309445 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -17.684 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -169.875883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.875883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.875883 (E_RNA) where: Base-Base interactions energy: -59.774 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.459 local terms energy: -109.642739 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -638.780176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.780176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.780176 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -184.643 Base-Backbone interact. energy: -0.625 local terms energy: -221.634195 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -62.268 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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -615.625687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.625687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.625687 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.028 local terms energy: -215.347037 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -576.705822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705822 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -182.709 Base-Backbone interact. energy: -0.669 local terms energy: -199.252710 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -539.203284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.203284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.203284 (E_RNA) where: Base-Base interactions energy: -345.709 where: short stacking energy: -162.133 Base-Backbone interact. energy: -2.677 local terms energy: -190.817657 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -29.575 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -510.174032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.174032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.174032 (E_RNA) where: Base-Base interactions energy: -332.832 where: short stacking energy: -160.697 Base-Backbone interact. energy: 0.199 local terms energy: -177.540320 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -394.245550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.245550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.245550 (E_RNA) where: Base-Base interactions energy: -217.066 where: short stacking energy: -122.627 Base-Backbone interact. energy: -0.972 local terms energy: -176.208163 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -345.118829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.118829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.118829 (E_RNA) where: Base-Base interactions energy: -202.581 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.738 local terms energy: -141.799140 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -20.679 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -242.154199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.154199 (E_RNA) where: Base-Base interactions energy: -110.018 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.407 local terms energy: -131.728826 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -186.244585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.244585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.244585 (E_RNA) where: Base-Base interactions energy: -66.425 where: short stacking energy: -53.157 Base-Backbone interact. energy: 0.764 local terms energy: -120.583646 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -182.775483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.775483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.775483 (E_RNA) where: Base-Base interactions energy: -52.089 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.498 local terms energy: -130.188961 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: 6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -637.600583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.600583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.600583 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -184.990 Base-Backbone interact. energy: -1.455 local terms energy: -216.494151 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -598.023356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.023356 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -179.009 Base-Backbone interact. energy: -1.348 local terms energy: -200.380589 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -604.649823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649823 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -195.045 Base-Backbone interact. energy: -0.082 local terms energy: -212.593457 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -65.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -513.998894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.998894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.998894 (E_RNA) where: Base-Base interactions energy: -314.020 where: short stacking energy: -153.450 Base-Backbone interact. energy: 0.146 local terms energy: -200.125318 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -502.279335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279335 (E_RNA) where: Base-Base interactions energy: -312.336 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.061 local terms energy: -189.881814 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -357.324655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.324655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324655 (E_RNA) where: Base-Base interactions energy: -198.392 where: short stacking energy: -101.181 Base-Backbone interact. energy: -1.082 local terms energy: -157.850221 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -365.417532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.417532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.417532 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -108.725 Base-Backbone interact. energy: -0.851 local terms energy: -159.096645 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -24.678 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -257.489255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.489255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.489255 (E_RNA) where: Base-Base interactions energy: -137.536 where: short stacking energy: -74.443 Base-Backbone interact. energy: -0.963 local terms energy: -118.989936 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -7.254 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: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -171.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.538510 (E_RNA) where: Base-Base interactions energy: -57.519 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.030 local terms energy: -113.988923 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -180.471770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.471770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.471770 (E_RNA) where: Base-Base interactions energy: -59.979 where: short stacking energy: -41.611 Base-Backbone interact. energy: -0.243 local terms energy: -120.249933 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -5.991 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -616.307482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.307482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.307482 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -183.844 Base-Backbone interact. energy: -0.300 local terms energy: -214.955797 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -61.783 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: 140 Temperature: 0.950000 Total energy: -607.627225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.627225 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -185.130 Base-Backbone interact. energy: -1.547 local terms energy: -216.458533 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -583.281781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281781 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.691 local terms energy: -205.922102 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -55.758 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -501.478954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.478954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.478954 (E_RNA) where: Base-Base interactions energy: -319.319 where: short stacking energy: -155.374 Base-Backbone interact. energy: 0.168 local terms energy: -182.327379 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -513.807387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.807387 (E_RNA) where: Base-Base interactions energy: -332.902 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.864 local terms energy: -180.041845 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -376.125274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.125274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.125274 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.744 local terms energy: -148.966268 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -361.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.823992 (E_RNA) where: Base-Base interactions energy: -210.258 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.292 local terms energy: -151.273723 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -286.694807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.694807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.694807 (E_RNA) where: Base-Base interactions energy: -143.161 where: short stacking energy: -80.632 Base-Backbone interact. energy: -0.982 local terms energy: -142.552044 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -187.276129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.276129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.276129 (E_RNA) where: Base-Base interactions energy: -62.810 where: short stacking energy: -51.761 Base-Backbone interact. energy: -1.129 local terms energy: -123.338026 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: 7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -164.060039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.060039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.060039 (E_RNA) where: Base-Base interactions energy: -55.613 where: short stacking energy: -51.176 Base-Backbone interact. energy: 1.632 local terms energy: -110.078440 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -622.556187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.556187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.556187 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -185.509 Base-Backbone interact. energy: -0.486 local terms energy: -208.647697 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -57.021 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -594.023424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023424 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.452 local terms energy: -213.953391 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -59.558 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -589.416483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416483 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -180.264 Base-Backbone interact. energy: -0.558 local terms energy: -204.283347 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -525.276920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.276920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.276920 (E_RNA) where: Base-Base interactions energy: -342.803 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.566 local terms energy: -181.907826 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -31.107 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -485.420472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.420472 (E_RNA) where: Base-Base interactions energy: -304.559 where: short stacking energy: -127.869 Base-Backbone interact. energy: 0.118 local terms energy: -180.978855 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -34.908 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: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -378.383628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.383628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.383628 (E_RNA) where: Base-Base interactions energy: -210.530 where: short stacking energy: -106.070 Base-Backbone interact. energy: 0.880 local terms energy: -168.733860 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -358.961287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.961287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.961287 (E_RNA) where: Base-Base interactions energy: -212.095 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.704 local terms energy: -146.162366 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -299.659620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.659620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.659620 (E_RNA) where: Base-Base interactions energy: -159.161 where: short stacking energy: -82.127 Base-Backbone interact. energy: 0.406 local terms energy: -140.904378 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -191.390860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.390860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.390860 (E_RNA) where: Base-Base interactions energy: -83.941 where: short stacking energy: -50.388 Base-Backbone interact. energy: -0.147 local terms energy: -107.302529 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: 6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -168.534415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.534415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.534415 (E_RNA) where: Base-Base interactions energy: -50.015 where: short stacking energy: -45.842 Base-Backbone interact. energy: -0.359 local terms energy: -118.159906 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -14.856 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -609.939128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939128 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -189.450 Base-Backbone interact. energy: -0.289 local terms energy: -212.605616 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -62.204 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: 142 Temperature: 0.950000 Total energy: -605.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972628 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.198 local terms energy: -207.406377 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -582.003385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.003385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.003385 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -160.275 Base-Backbone interact. energy: 0.384 local terms energy: -199.022282 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -537.853848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.853848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.853848 (E_RNA) where: Base-Base interactions energy: -336.786 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.392 local terms energy: -200.675899 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -508.702666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.702666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.702666 (E_RNA) where: Base-Base interactions energy: -321.702 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.776 local terms energy: -186.224944 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -376.004146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.004146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.004146 (E_RNA) where: Base-Base interactions energy: -208.814 where: short stacking energy: -110.506 Base-Backbone interact. energy: 1.071 local terms energy: -168.260847 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -31.825 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -349.782511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.782511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.782511 (E_RNA) where: Base-Base interactions energy: -208.928 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.133 local terms energy: -140.721703 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -23.624 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -278.645426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.645426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.645426 (E_RNA) where: Base-Base interactions energy: -152.048 where: short stacking energy: -67.958 Base-Backbone interact. energy: -0.616 local terms energy: -125.981535 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -7.600 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: 142 Temperature: 1.300000 Total energy: -184.629414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.629414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.629414 (E_RNA) where: Base-Base interactions energy: -65.092 where: short stacking energy: -47.100 Base-Backbone interact. energy: 0.056 local terms energy: -119.593102 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: 14.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -164.579963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.579963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.579963 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -31.045 Base-Backbone interact. energy: -2.635 local terms energy: -128.560532 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: 6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -630.006690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.006690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.006690 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -203.068 Base-Backbone interact. energy: -0.665 local terms energy: -236.255296 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -611.669115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669115 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.164 local terms energy: -200.333724 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -586.132434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.132434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.132434 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -184.970 Base-Backbone interact. energy: -0.207 local terms energy: -198.411631 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -544.671041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.671041 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -174.833 Base-Backbone interact. energy: 1.190 local terms energy: -186.068044 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -49.269 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -500.805380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.805380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.805380 (E_RNA) where: Base-Base interactions energy: -313.705 where: short stacking energy: -150.675 Base-Backbone interact. energy: 2.722 local terms energy: -189.822671 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -46.897 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -372.187353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.187353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.187353 (E_RNA) where: Base-Base interactions energy: -207.313 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.685 local terms energy: -164.189413 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -23.530 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -316.958018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.958018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.958018 (E_RNA) where: Base-Base interactions energy: -188.218 where: short stacking energy: -96.186 Base-Backbone interact. energy: 0.795 local terms energy: -129.534995 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -197.633086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.633086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.633086 (E_RNA) where: Base-Base interactions energy: -77.130 where: short stacking energy: -65.631 Base-Backbone interact. energy: 2.544 local terms energy: -123.046867 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -4.971 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -258.041426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.041426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.041426 (E_RNA) where: Base-Base interactions energy: -129.125 where: short stacking energy: -71.550 Base-Backbone interact. energy: 0.237 local terms energy: -129.153868 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -170.954904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.954904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.954904 (E_RNA) where: Base-Base interactions energy: -65.634 where: short stacking energy: -32.641 Base-Backbone interact. energy: -0.770 local terms energy: -104.551148 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: 3.621 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -635.473967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.473967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.473967 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -186.145 Base-Backbone interact. energy: -0.816 local terms energy: -220.291420 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -594.724432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724432 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.708 local terms energy: -194.182897 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -589.587486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.587486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587486 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -176.751 Base-Backbone interact. energy: -1.183 local terms energy: -210.488693 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -29.913 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -511.995327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995327 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -158.201 Base-Backbone interact. energy: -1.200 local terms energy: -186.016780 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -51.173 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -481.132663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.132663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.132663 (E_RNA) where: Base-Base interactions energy: -294.682 where: short stacking energy: -138.776 Base-Backbone interact. energy: -1.014 local terms energy: -185.437360 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -359.671978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.671978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.671978 (E_RNA) where: Base-Base interactions energy: -211.093 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.298 local terms energy: -148.280958 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -340.446375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.446375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.446375 (E_RNA) where: Base-Base interactions energy: -192.781 where: short stacking energy: -112.972 Base-Backbone interact. energy: 0.302 local terms energy: -147.967655 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -216.205936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.205936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.205936 (E_RNA) where: Base-Base interactions energy: -62.700 where: short stacking energy: -53.071 Base-Backbone interact. energy: -0.885 local terms energy: -152.621153 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -264.297017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.297017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.297017 (E_RNA) where: Base-Base interactions energy: -151.738 where: short stacking energy: -63.279 Base-Backbone interact. energy: -1.299 local terms energy: -111.259529 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -171.215559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.215559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.215559 (E_RNA) where: Base-Base interactions energy: -54.152 where: short stacking energy: -43.165 Base-Backbone interact. energy: 1.375 local terms energy: -118.437977 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -17.062 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -626.296048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.296048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.296048 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -185.018 Base-Backbone interact. energy: -2.565 local terms energy: -230.845234 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -609.893945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893945 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -187.604 Base-Backbone interact. energy: -2.600 local terms energy: -201.286923 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -594.701156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701156 (E_RNA) where: Base-Base interactions energy: -391.918 where: short stacking energy: -177.282 Base-Backbone interact. energy: -0.476 local terms energy: -202.307243 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -57.445 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: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -484.333822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333822 (E_RNA) where: Base-Base interactions energy: -289.571 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.304 local terms energy: -194.458862 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -486.957405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.957405 (E_RNA) where: Base-Base interactions energy: -304.023 where: short stacking energy: -148.216 Base-Backbone interact. energy: -1.239 local terms energy: -181.695635 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -382.265336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.265336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.265336 (E_RNA) where: Base-Base interactions energy: -232.101 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.148 local terms energy: -150.015817 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -37.077 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -302.460832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.460832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.460832 (E_RNA) where: Base-Base interactions energy: -156.524 where: short stacking energy: -82.019 Base-Backbone interact. energy: -2.363 local terms energy: -143.573473 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -257.550102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.550102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.550102 (E_RNA) where: Base-Base interactions energy: -132.115 where: short stacking energy: -65.437 Base-Backbone interact. energy: -0.355 local terms energy: -125.079429 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -190.111251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.111251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.111251 (E_RNA) where: Base-Base interactions energy: -80.486 where: short stacking energy: -41.408 Base-Backbone interact. energy: -1.228 local terms energy: -108.397225 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: 6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -163.419040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.419040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.419040 (E_RNA) where: Base-Base interactions energy: -44.228 where: short stacking energy: -37.938 Base-Backbone interact. energy: -0.923 local terms energy: -118.268565 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: 4.621 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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -637.909805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.909805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.909805 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -196.700 Base-Backbone interact. energy: -0.565 local terms energy: -231.839153 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -59.519 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -604.826134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826134 (E_RNA) where: Base-Base interactions energy: -396.572 where: short stacking energy: -184.766 Base-Backbone interact. energy: -1.057 local terms energy: -207.197196 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -62.779 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -601.765302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.765302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.765302 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.518 local terms energy: -199.127997 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -491.386240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.386240 (E_RNA) where: Base-Base interactions energy: -319.442 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.970 local terms energy: -170.973541 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -461.124231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.124231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.124231 (E_RNA) where: Base-Base interactions energy: -281.237 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.670 local terms energy: -179.216667 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -403.215334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.215334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.215334 (E_RNA) where: Base-Base interactions energy: -232.537 where: short stacking energy: -132.947 Base-Backbone interact. energy: 0.495 local terms energy: -171.172842 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -254.443180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.443180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.443180 (E_RNA) where: Base-Base interactions energy: -125.675 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.799 local terms energy: -127.969023 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -316.604137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.604137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.604137 (E_RNA) where: Base-Base interactions energy: -177.558 where: short stacking energy: -86.244 Base-Backbone interact. energy: -1.108 local terms energy: -137.937909 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -186.166949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.166949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.166949 (E_RNA) where: Base-Base interactions energy: -53.754 where: short stacking energy: -46.846 Base-Backbone interact. energy: 0.683 local terms energy: -133.095313 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -1.388 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -158.184053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.184053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.184053 (E_RNA) where: Base-Base interactions energy: -43.254 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.743 local terms energy: -114.187033 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: 8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -641.561852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.561852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.561852 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -196.794 Base-Backbone interact. energy: -0.466 local terms energy: -220.951381 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -65.253 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -619.080091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.080091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.080091 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -193.505 Base-Backbone interact. energy: -2.227 local terms energy: -207.343477 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -611.818111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.818111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.818111 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -191.982 Base-Backbone interact. energy: -0.430 local terms energy: -203.064907 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -28.150 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: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -499.606640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.606640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.606640 (E_RNA) where: Base-Base interactions energy: -314.453 where: short stacking energy: -148.925 Base-Backbone interact. energy: -1.946 local terms energy: -183.207861 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.184 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: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -426.198193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.198193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.198193 (E_RNA) where: Base-Base interactions energy: -248.096 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.267 local terms energy: -177.834848 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -384.321012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.321012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.321012 (E_RNA) where: Base-Base interactions energy: -212.693 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.325 local terms energy: -171.302986 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -227.030958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.030958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.030958 (E_RNA) where: Base-Base interactions energy: -101.449 where: short stacking energy: -63.050 Base-Backbone interact. energy: -0.273 local terms energy: -125.309370 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -15.560 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -311.043637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.043637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.043637 (E_RNA) where: Base-Base interactions energy: -178.699 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.356 local terms energy: -131.988130 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -13.396 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -174.563035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.563035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.563035 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -51.826 Base-Backbone interact. energy: 0.818 local terms energy: -105.497338 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: 9.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -163.895028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.895028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.895028 (E_RNA) where: Base-Base interactions energy: -67.271 where: short stacking energy: -56.520 Base-Backbone interact. energy: -0.545 local terms energy: -96.078765 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.206 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -633.986219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.986219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.986219 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -179.068 Base-Backbone interact. energy: -2.105 local terms energy: -214.638217 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -614.496810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.496810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.496810 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -189.163 Base-Backbone interact. energy: -0.197 local terms energy: -218.167119 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -602.662872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662872 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -191.194 Base-Backbone interact. energy: -0.486 local terms energy: -204.431707 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -505.058996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.058996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.058996 (E_RNA) where: Base-Base interactions energy: -320.463 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.409 local terms energy: -184.186941 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -459.144970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.144970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.144970 (E_RNA) where: Base-Base interactions energy: -280.722 where: short stacking energy: -139.358 Base-Backbone interact. energy: 0.011 local terms energy: -178.434494 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -38.389 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -378.124911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.124911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124911 (E_RNA) where: Base-Base interactions energy: -230.661 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.824 local terms energy: -146.639467 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -344.109981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.109981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.109981 (E_RNA) where: Base-Base interactions energy: -212.597 where: short stacking energy: -92.397 Base-Backbone interact. energy: 0.572 local terms energy: -132.084927 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -197.800572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.800572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.800572 (E_RNA) where: Base-Base interactions energy: -75.966 where: short stacking energy: -63.275 Base-Backbone interact. energy: -2.148 local terms energy: -119.686538 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -201.437541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.437541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.437541 (E_RNA) where: Base-Base interactions energy: -74.783 where: short stacking energy: -43.631 Base-Backbone interact. energy: -0.724 local terms energy: -125.930544 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -165.245109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.245109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.245109 (E_RNA) where: Base-Base interactions energy: -67.914 where: short stacking energy: -47.739 Base-Backbone interact. energy: -0.556 local terms energy: -96.775456 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: 16.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -634.297128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.297128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.297128 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -190.920 Base-Backbone interact. energy: -1.615 local terms energy: -209.358372 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -629.828890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.828890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.828890 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -187.664 Base-Backbone interact. energy: 0.353 local terms energy: -217.073546 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -631.136779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.136779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.136779 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -196.803 Base-Backbone interact. energy: 2.839 local terms energy: -218.113858 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -489.752866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752866 (E_RNA) where: Base-Base interactions energy: -297.086 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.295 local terms energy: -192.371568 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -488.587969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.587969 (E_RNA) where: Base-Base interactions energy: -302.404 where: short stacking energy: -140.942 Base-Backbone interact. energy: 0.438 local terms energy: -186.621557 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -393.466961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.466961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.466961 (E_RNA) where: Base-Base interactions energy: -232.796 where: short stacking energy: -103.139 Base-Backbone interact. energy: 0.446 local terms energy: -161.117129 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -360.206510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.206510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.206510 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.418 local terms energy: -162.317478 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -185.068543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.068543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.068543 (E_RNA) where: Base-Base interactions energy: -57.710 where: short stacking energy: -49.680 Base-Backbone interact. energy: -0.155 local terms energy: -127.203269 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -168.781865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.781865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.781865 (E_RNA) where: Base-Base interactions energy: -48.827 where: short stacking energy: -42.854 Base-Backbone interact. energy: 5.380 local terms energy: -125.334678 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -180.962919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.962919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.962919 (E_RNA) where: Base-Base interactions energy: -72.321 where: short stacking energy: -41.049 Base-Backbone interact. energy: -1.327 local terms energy: -107.314880 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: 8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -635.318719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.318719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.318719 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -204.108 Base-Backbone interact. energy: -0.292 local terms energy: -220.854291 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -614.555909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.555909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.555909 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.225 local terms energy: -204.494103 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -610.320771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.320771 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -180.984 Base-Backbone interact. energy: -0.513 local terms energy: -213.176274 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -64.782 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -497.642399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.642399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.642399 (E_RNA) where: Base-Base interactions energy: -314.959 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.601 local terms energy: -182.082576 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -39.672 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -447.775566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.775566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.775566 (E_RNA) where: Base-Base interactions energy: -276.738 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.994 local terms energy: -170.043629 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -465.771644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.771644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771644 (E_RNA) where: Base-Base interactions energy: -306.182 where: short stacking energy: -142.464 Base-Backbone interact. energy: -1.230 local terms energy: -158.359360 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -47.607 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: 150 Temperature: 1.200000 Total energy: -366.623827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.623827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.623827 (E_RNA) where: Base-Base interactions energy: -208.949 where: short stacking energy: -113.603 Base-Backbone interact. energy: -0.886 local terms energy: -156.788678 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -199.579878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.579878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.579878 (E_RNA) where: Base-Base interactions energy: -71.639 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.580 local terms energy: -127.360675 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -184.217113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.217113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.217113 (E_RNA) where: Base-Base interactions energy: -58.105 where: short stacking energy: -46.362 Base-Backbone interact. energy: -0.652 local terms energy: -125.460406 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -209.373738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.373738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.373738 (E_RNA) where: Base-Base interactions energy: -113.080 where: short stacking energy: -53.570 Base-Backbone interact. energy: -0.582 local terms energy: -95.711039 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -17.448 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -642.312581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.312581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.312581 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -193.789 Base-Backbone interact. energy: -0.127 local terms energy: -223.543227 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -611.812131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.812131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.812131 (E_RNA) where: Base-Base interactions energy: -394.497 where: short stacking energy: -201.456 Base-Backbone interact. energy: -0.009 local terms energy: -217.306266 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -602.648056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648056 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.903 local terms energy: -203.049535 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -53.803 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -485.504886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.504886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504886 (E_RNA) where: Base-Base interactions energy: -300.401 where: short stacking energy: -138.169 Base-Backbone interact. energy: 3.154 local terms energy: -188.257500 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -40.711 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: 151 Temperature: 1.100000 Total energy: -464.731733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.731733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.731733 (E_RNA) where: Base-Base interactions energy: -294.505 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.225 local terms energy: -170.001577 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -445.926405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.926405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.926405 (E_RNA) where: Base-Base interactions energy: -284.998 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.203 local terms energy: -160.724929 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -354.797383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.797383 (E_RNA) where: Base-Base interactions energy: -184.037 where: short stacking energy: -92.424 Base-Backbone interact. energy: -0.326 local terms energy: -170.434162 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -177.647072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.647072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.647072 (E_RNA) where: Base-Base interactions energy: -62.430 where: short stacking energy: -30.191 Base-Backbone interact. energy: 0.436 local terms energy: -115.652901 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: 11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -180.182050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.182050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.182050 (E_RNA) where: Base-Base interactions energy: -54.297 where: short stacking energy: -51.911 Base-Backbone interact. energy: -0.486 local terms energy: -125.398964 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -3.922 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: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -161.280234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.280234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.280234 (E_RNA) where: Base-Base interactions energy: -46.868 where: short stacking energy: -45.269 Base-Backbone interact. energy: 0.717 local terms energy: -115.129166 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: 8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -637.917416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.917416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.917416 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -202.946 Base-Backbone interact. energy: -1.145 local terms energy: -223.054307 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -62.455 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -615.540215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.540215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.540215 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -188.159 Base-Backbone interact. energy: -0.350 local terms energy: -219.962659 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -582.685029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685029 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -179.797 Base-Backbone interact. energy: 0.963 local terms energy: -192.491339 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -500.349135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.349135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.349135 (E_RNA) where: Base-Base interactions energy: -315.516 where: short stacking energy: -133.267 Base-Backbone interact. energy: -1.410 local terms energy: -183.422627 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -493.712989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.712989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.712989 (E_RNA) where: Base-Base interactions energy: -304.757 where: short stacking energy: -143.117 Base-Backbone interact. energy: 0.330 local terms energy: -189.285579 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -42.230 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: 152 Temperature: 1.150000 Total energy: -478.473955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473955 (E_RNA) where: Base-Base interactions energy: -299.914 where: short stacking energy: -140.849 Base-Backbone interact. energy: -1.006 local terms energy: -177.553965 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -345.832505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.832505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.832505 (E_RNA) where: Base-Base interactions energy: -188.392 where: short stacking energy: -108.094 Base-Backbone interact. energy: -0.709 local terms energy: -156.731259 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -22.956 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -190.948080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.948080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.948080 (E_RNA) where: Base-Base interactions energy: -75.383 where: short stacking energy: -57.104 Base-Backbone interact. energy: -1.082 local terms energy: -114.483128 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: 5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -182.465304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.465304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.465304 (E_RNA) where: Base-Base interactions energy: -61.567 where: short stacking energy: -53.337 Base-Backbone interact. energy: 0.542 local terms energy: -121.439714 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -171.693161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.693161 (E_RNA) where: Base-Base interactions energy: -65.659 where: short stacking energy: -40.507 Base-Backbone interact. energy: 1.918 local terms energy: -107.952405 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: 4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -630.201254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.201254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.201254 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -180.352 Base-Backbone interact. energy: -0.964 local terms energy: -214.690185 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -60.661 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: 153 Temperature: 0.950000 Total energy: -611.079625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.079625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.079625 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -189.119 Base-Backbone interact. energy: -0.113 local terms energy: -214.456226 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -597.254370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.254370 (E_RNA) where: Base-Base interactions energy: -382.626 where: short stacking energy: -174.099 Base-Backbone interact. energy: 0.264 local terms energy: -214.892935 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -521.130364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.130364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.130364 (E_RNA) where: Base-Base interactions energy: -329.779 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.159 local terms energy: -191.192283 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -506.989898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.989898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.989898 (E_RNA) where: Base-Base interactions energy: -329.941 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.545 local terms energy: -176.504369 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -431.212168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.212168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.212168 (E_RNA) where: Base-Base interactions energy: -277.660 where: short stacking energy: -125.929 Base-Backbone interact. energy: -0.323 local terms energy: -153.229165 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -376.313516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.313516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.313516 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -119.024 Base-Backbone interact. energy: -0.537 local terms energy: -160.583299 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -24.428 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -198.071838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.071838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.071838 (E_RNA) where: Base-Base interactions energy: -83.377 where: short stacking energy: -73.747 Base-Backbone interact. energy: -0.363 local terms energy: -114.331491 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -2.389 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -193.626377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.626377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.626377 (E_RNA) where: Base-Base interactions energy: -60.889 where: short stacking energy: -56.319 Base-Backbone interact. energy: -1.175 local terms energy: -131.562812 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.342 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: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -174.080714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.080714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.080714 (E_RNA) where: Base-Base interactions energy: -63.880 where: short stacking energy: -38.565 Base-Backbone interact. energy: 4.943 local terms energy: -115.143725 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: 8.080 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: 154 Temperature: 0.900000 Total energy: -652.727914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.727914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.727914 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -195.009 Base-Backbone interact. energy: 0.331 local terms energy: -228.056657 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -597.273948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273948 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -177.551 Base-Backbone interact. energy: -0.436 local terms energy: -197.408315 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -602.215723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.215723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.215723 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.605 local terms energy: -201.235771 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -494.790435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.790435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.790435 (E_RNA) where: Base-Base interactions energy: -324.697 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.522 local terms energy: -169.571032 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -483.498671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.498671 (E_RNA) where: Base-Base interactions energy: -300.634 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.668 local terms energy: -182.197184 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -422.791567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.791567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.791567 (E_RNA) where: Base-Base interactions energy: -241.321 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.258 local terms energy: -181.211881 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -371.920077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.920077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.920077 (E_RNA) where: Base-Base interactions energy: -214.828 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.912 local terms energy: -156.180415 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -211.451670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.451670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.451670 (E_RNA) where: Base-Base interactions energy: -84.487 where: short stacking energy: -73.477 Base-Backbone interact. energy: 1.218 local terms energy: -128.182644 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -181.894990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.894990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.894990 (E_RNA) where: Base-Base interactions energy: -59.798 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.552 local terms energy: -121.545040 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: 3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -174.170545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.170545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.170545 (E_RNA) where: Base-Base interactions energy: -61.900 where: short stacking energy: -58.083 Base-Backbone interact. energy: 2.371 local terms energy: -114.641177 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -647.093991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.093991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093991 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -197.751 Base-Backbone interact. energy: -1.787 local terms energy: -235.788015 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -614.574551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.574551 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -183.052 Base-Backbone interact. energy: -1.732 local terms energy: -204.488846 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -51.534 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -592.584276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.584276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584276 (E_RNA) where: Base-Base interactions energy: -376.103 where: short stacking energy: -180.513 Base-Backbone interact. energy: -1.326 local terms energy: -215.155645 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -505.333478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.333478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333478 (E_RNA) where: Base-Base interactions energy: -319.829 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.781 local terms energy: -184.723833 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.694 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -495.857817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.857817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857817 (E_RNA) where: Base-Base interactions energy: -313.883 where: short stacking energy: -145.926 Base-Backbone interact. energy: 1.143 local terms energy: -183.117625 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -23.784 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: 155 Temperature: 1.150000 Total energy: -411.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.932697 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.171 local terms energy: -170.524592 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.435 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: 155 Temperature: 1.200000 Total energy: -372.269170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.269170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.269170 (E_RNA) where: Base-Base interactions energy: -221.415 where: short stacking energy: -103.128 Base-Backbone interact. energy: 2.004 local terms energy: -152.857890 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -199.308439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.308439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.308439 (E_RNA) where: Base-Base interactions energy: -78.247 where: short stacking energy: -54.115 Base-Backbone interact. energy: 1.871 local terms energy: -122.932311 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -164.975039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.975039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.975039 (E_RNA) where: Base-Base interactions energy: -54.331 where: short stacking energy: -43.958 Base-Backbone interact. energy: -0.507 local terms energy: -110.137118 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: 4.287 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: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -173.535474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.535474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.535474 (E_RNA) where: Base-Base interactions energy: -52.494 where: short stacking energy: -34.192 Base-Backbone interact. energy: 7.350 local terms energy: -128.391135 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: 7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -644.049515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.049515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.049515 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -187.430 Base-Backbone interact. energy: -0.610 local terms energy: -201.053297 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -641.072680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.072680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.072680 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -191.597 Base-Backbone interact. energy: -0.013 local terms energy: -225.986790 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -577.752170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.752170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752170 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -180.210 Base-Backbone interact. energy: -0.006 local terms energy: -200.169868 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -55.794 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -502.739999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.739999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.739999 (E_RNA) where: Base-Base interactions energy: -312.824 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.221 local terms energy: -189.695133 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -42.936 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -565.783321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.783321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783321 (E_RNA) where: Base-Base interactions energy: -377.143 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.476 local terms energy: -188.164661 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -418.926588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.926588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.926588 (E_RNA) where: Base-Base interactions energy: -239.328 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.596 local terms energy: -179.003230 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -29.884 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -363.786563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.786563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.786563 (E_RNA) where: Base-Base interactions energy: -212.374 where: short stacking energy: -98.872 Base-Backbone interact. energy: -0.090 local terms energy: -151.322565 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -223.462044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.462044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.462044 (E_RNA) where: Base-Base interactions energy: -83.158 where: short stacking energy: -67.633 Base-Backbone interact. energy: 1.021 local terms energy: -141.325301 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -187.368211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.368211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.368211 (E_RNA) where: Base-Base interactions energy: -67.478 where: short stacking energy: -46.839 Base-Backbone interact. energy: -1.006 local terms energy: -118.884456 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -166.563329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.563329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.563329 (E_RNA) where: Base-Base interactions energy: -50.428 where: short stacking energy: -44.238 Base-Backbone interact. energy: 0.130 local terms energy: -116.265619 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -632.141877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.141877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.141877 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -182.671 Base-Backbone interact. energy: -0.074 local terms energy: -201.146615 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -632.949029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.949029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.949029 (E_RNA) where: Base-Base interactions energy: -399.175 where: short stacking energy: -182.541 Base-Backbone interact. energy: -0.163 local terms energy: -233.611309 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -600.617519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617519 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -178.077 Base-Backbone interact. energy: 3.476 local terms energy: -215.722739 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -585.187389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187389 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -167.785 Base-Backbone interact. energy: 3.251 local terms energy: -194.943354 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -52.660 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -505.237643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.237643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.237643 (E_RNA) where: Base-Base interactions energy: -322.639 where: short stacking energy: -148.556 Base-Backbone interact. energy: 2.375 local terms energy: -184.972886 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -454.271978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.271978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.271978 (E_RNA) where: Base-Base interactions energy: -292.555 where: short stacking energy: -127.473 Base-Backbone interact. energy: -0.086 local terms energy: -161.630931 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -35.530 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -355.339888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.339888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.339888 (E_RNA) where: Base-Base interactions energy: -196.705 where: short stacking energy: -105.638 Base-Backbone interact. energy: -1.141 local terms energy: -157.493892 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -26.711 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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -185.286309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.286309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.286309 (E_RNA) where: Base-Base interactions energy: -68.430 where: short stacking energy: -40.701 Base-Backbone interact. energy: -0.798 local terms energy: -116.058447 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: 8.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -194.573875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.573875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.573875 (E_RNA) where: Base-Base interactions energy: -74.781 where: short stacking energy: -41.758 Base-Backbone interact. energy: 0.504 local terms energy: -120.296800 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -6.176 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: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -166.353497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.353497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.353497 (E_RNA) where: Base-Base interactions energy: -38.397 where: short stacking energy: -28.994 Base-Backbone interact. energy: -0.710 local terms energy: -127.247197 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -639.689107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.689107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.689107 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -203.695 Base-Backbone interact. energy: -1.111 local terms energy: -214.272624 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -32.013 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -607.220714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.220714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220714 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -190.580 Base-Backbone interact. energy: -0.790 local terms energy: -201.355107 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -55.351 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: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -601.382566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.382566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382566 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -177.370 Base-Backbone interact. energy: -1.328 local terms energy: -195.679645 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -571.410729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410729 (E_RNA) where: Base-Base interactions energy: -373.415 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.329 local terms energy: -197.666611 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -508.401798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401798 (E_RNA) where: Base-Base interactions energy: -330.510 where: short stacking energy: -146.207 Base-Backbone interact. energy: -1.032 local terms energy: -176.859428 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -482.486725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.486725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.486725 (E_RNA) where: Base-Base interactions energy: -316.694 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.892 local terms energy: -164.901051 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -376.578750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.578750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.578750 (E_RNA) where: Base-Base interactions energy: -214.544 where: short stacking energy: -121.216 Base-Backbone interact. energy: -1.264 local terms energy: -160.770088 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -242.352455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.352455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.352455 (E_RNA) where: Base-Base interactions energy: -101.790 where: short stacking energy: -73.276 Base-Backbone interact. energy: -0.421 local terms energy: -140.141351 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -11.030 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -183.877731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.877731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.877731 (E_RNA) where: Base-Base interactions energy: -68.069 where: short stacking energy: -53.377 Base-Backbone interact. energy: 4.616 local terms energy: -120.425091 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: 2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -175.932060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.932060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.932060 (E_RNA) where: Base-Base interactions energy: -64.274 where: short stacking energy: -53.004 Base-Backbone interact. energy: 0.047 local terms energy: -111.705301 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -641.258887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.258887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.258887 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -190.822 Base-Backbone interact. energy: -0.851 local terms energy: -217.873790 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -613.081882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.081882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.081882 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -173.939 Base-Backbone interact. energy: -0.521 local terms energy: -203.051815 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -599.123268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.123268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123268 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.255 local terms energy: -189.532532 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -52.893 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -553.645608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645608 (E_RNA) where: Base-Base interactions energy: -364.862 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.403 local terms energy: -188.381522 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -26.964 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -535.073611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.073611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.073611 (E_RNA) where: Base-Base interactions energy: -343.587 where: short stacking energy: -158.909 Base-Backbone interact. energy: 0.685 local terms energy: -192.171858 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -53.547 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -458.397136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.397136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.397136 (E_RNA) where: Base-Base interactions energy: -275.989 where: short stacking energy: -121.735 Base-Backbone interact. energy: 0.843 local terms energy: -183.251529 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -27.967 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -373.374667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.374667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.374667 (E_RNA) where: Base-Base interactions energy: -199.565 where: short stacking energy: -115.633 Base-Backbone interact. energy: -1.051 local terms energy: -172.759542 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -222.413196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.413196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.413196 (E_RNA) where: Base-Base interactions energy: -93.728 where: short stacking energy: -49.790 Base-Backbone interact. energy: -0.253 local terms energy: -128.431954 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -14.675 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -188.112184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.112184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.112184 (E_RNA) where: Base-Base interactions energy: -72.423 where: short stacking energy: -60.667 Base-Backbone interact. energy: -0.614 local terms energy: -115.075017 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -170.883560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.883560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.883560 (E_RNA) where: Base-Base interactions energy: -72.538 where: short stacking energy: -65.308 Base-Backbone interact. energy: -0.719 local terms energy: -97.627234 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -632.758114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.758114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.758114 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -196.327 Base-Backbone interact. energy: -3.073 local terms energy: -219.353809 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -31.361 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: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -614.918267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.918267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.918267 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.962 local terms energy: -208.531434 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -27.117 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: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -560.923273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923273 (E_RNA) where: Base-Base interactions energy: -359.160 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.666 local terms energy: -201.097515 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -56.055 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: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -600.860318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860318 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.624 local terms energy: -196.269220 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -525.217824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.217824 (E_RNA) where: Base-Base interactions energy: -329.579 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.040 local terms energy: -195.598842 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -438.504500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.504500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.504500 (E_RNA) where: Base-Base interactions energy: -281.653 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.955 local terms energy: -155.897094 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -350.907232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.907232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.907232 (E_RNA) where: Base-Base interactions energy: -210.460 where: short stacking energy: -97.321 Base-Backbone interact. energy: 0.869 local terms energy: -141.316097 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -193.350656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.350656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.350656 (E_RNA) where: Base-Base interactions energy: -75.560 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.914 local terms energy: -116.875829 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -8.276 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -199.579409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.579409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.579409 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -38.461 Base-Backbone interact. energy: -0.819 local terms energy: -130.992722 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.213 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -163.384768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.384768 (E_RNA) where: Base-Base interactions energy: -36.134 where: short stacking energy: -33.862 Base-Backbone interact. energy: -0.722 local terms energy: -126.528736 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: 7.542 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -638.844824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.844824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.844824 (E_RNA) where: Base-Base interactions energy: -416.106 where: short stacking energy: -200.634 Base-Backbone interact. energy: -0.429 local terms energy: -222.308974 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -615.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.931543 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -180.874 Base-Backbone interact. energy: -1.851 local terms energy: -197.325648 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -560.570936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570936 (E_RNA) where: Base-Base interactions energy: -374.639 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.745 local terms energy: -185.186633 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -14.047 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -600.194069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.194069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194069 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -183.278 Base-Backbone interact. energy: -0.538 local terms energy: -194.120246 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -25.046 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -506.421051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.421051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.421051 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -155.749 Base-Backbone interact. energy: -2.604 local terms energy: -188.540735 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -424.512071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.512071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.512071 (E_RNA) where: Base-Base interactions energy: -259.207 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.681 local terms energy: -164.623684 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -317.513301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.513301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.513301 (E_RNA) where: Base-Base interactions energy: -182.846 where: short stacking energy: -94.268 Base-Backbone interact. energy: -1.294 local terms energy: -133.373438 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -191.056774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.056774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.056774 (E_RNA) where: Base-Base interactions energy: -58.536 where: short stacking energy: -50.071 Base-Backbone interact. energy: 1.308 local terms energy: -133.829060 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -186.652931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.652931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.652931 (E_RNA) where: Base-Base interactions energy: -64.707 where: short stacking energy: -55.205 Base-Backbone interact. energy: -0.072 local terms energy: -121.873120 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: 4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -167.232859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.232859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.232859 (E_RNA) where: Base-Base interactions energy: -64.250 where: short stacking energy: -48.797 Base-Backbone interact. energy: 1.675 local terms energy: -104.657779 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -12.165 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -638.699362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.699362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.699362 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -192.579 Base-Backbone interact. energy: -0.971 local terms energy: -224.044549 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -634.866294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.866294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.866294 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -188.673 Base-Backbone interact. energy: 1.647 local terms energy: -220.260884 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -58.683 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -614.985422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.985422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.985422 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -183.801 Base-Backbone interact. energy: -0.052 local terms energy: -210.029990 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -566.512110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.512110 (E_RNA) where: Base-Base interactions energy: -357.769 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.890 local terms energy: -207.853899 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -505.967543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.967543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.967543 (E_RNA) where: Base-Base interactions energy: -324.606 where: short stacking energy: -147.945 Base-Backbone interact. energy: 0.126 local terms energy: -181.487336 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -421.852512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.852512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.852512 (E_RNA) where: Base-Base interactions energy: -258.269 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.751 local terms energy: -162.832323 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -326.691284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.691284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.691284 (E_RNA) where: Base-Base interactions energy: -168.260 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.280 local terms energy: -158.150963 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -21.354 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -189.441962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.441962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.441962 (E_RNA) where: Base-Base interactions energy: -59.499 where: short stacking energy: -43.625 Base-Backbone interact. energy: 0.471 local terms energy: -130.413360 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -180.822018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.822018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.822018 (E_RNA) where: Base-Base interactions energy: -69.022 where: short stacking energy: -47.631 Base-Backbone interact. energy: -0.496 local terms energy: -111.303926 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: 8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -169.539959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.539959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.539959 (E_RNA) where: Base-Base interactions energy: -67.191 where: short stacking energy: -40.875 Base-Backbone interact. energy: 1.955 local terms energy: -104.303678 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: 10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -648.873913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.873913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.873913 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -207.468 Base-Backbone interact. energy: -0.751 local terms energy: -230.437004 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -62.918 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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -626.395807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.395807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.395807 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -188.239 Base-Backbone interact. energy: -1.194 local terms energy: -211.977265 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -605.949013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.949013 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -177.170 Base-Backbone interact. energy: 0.384 local terms energy: -209.930311 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -505.801924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.801924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801924 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.531 local terms energy: -199.832334 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.673 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -567.126227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.126227 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.443 local terms energy: -200.540037 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -456.862823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.862823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.862823 (E_RNA) where: Base-Base interactions energy: -277.446 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.344 local terms energy: -179.072855 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -33.658 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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -306.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.616854 (E_RNA) where: Base-Base interactions energy: -175.485 where: short stacking energy: -90.616 Base-Backbone interact. energy: 0.908 local terms energy: -132.040123 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -9.243 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -213.805322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.805322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.805322 (E_RNA) where: Base-Base interactions energy: -70.350 where: short stacking energy: -51.451 Base-Backbone interact. energy: -0.627 local terms energy: -142.828914 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -232.978016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.978016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.978016 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -60.850 Base-Backbone interact. energy: 0.097 local terms energy: -114.707580 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -19.177 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -165.422050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.422050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.422050 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -49.762 Base-Backbone interact. energy: -1.313 local terms energy: -114.346539 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -645.502404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.502404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.502404 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -193.945 Base-Backbone interact. energy: -0.519 local terms energy: -227.972940 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -66.116 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -624.010921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.010921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.010921 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -195.622 Base-Backbone interact. energy: -1.276 local terms energy: -202.156009 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -613.866931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.866931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.866931 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -191.168 Base-Backbone interact. energy: -0.770 local terms energy: -208.793387 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -60.250 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: 164 Temperature: 1.050000 Total energy: -482.096634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.096634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.096634 (E_RNA) where: Base-Base interactions energy: -310.252 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.331 local terms energy: -171.514545 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.195 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -531.843570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.843570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.843570 (E_RNA) where: Base-Base interactions energy: -328.856 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.074 local terms energy: -202.913754 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -492.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.627713 (E_RNA) where: Base-Base interactions energy: -291.493 where: short stacking energy: -131.838 Base-Backbone interact. energy: -1.079 local terms energy: -200.056517 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -51.638 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -323.243468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.243468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.243468 (E_RNA) where: Base-Base interactions energy: -181.981 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.772 local terms energy: -140.489671 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -182.213826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.213826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.213826 (E_RNA) where: Base-Base interactions energy: -53.835 where: short stacking energy: -46.172 Base-Backbone interact. energy: -1.058 local terms energy: -127.321328 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -176.550881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.550881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.550881 (E_RNA) where: Base-Base interactions energy: -68.129 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.327 local terms energy: -108.095231 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: 0.122 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -202.485407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.485407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.485407 (E_RNA) where: Base-Base interactions energy: -94.160 where: short stacking energy: -51.084 Base-Backbone interact. energy: 0.060 local terms energy: -108.385448 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -15.796 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -643.134900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.134900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.134900 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -186.803 Base-Backbone interact. energy: 1.278 local terms energy: -232.300075 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -60.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -634.041992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.041992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.041992 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -188.117 Base-Backbone interact. energy: -0.744 local terms energy: -208.237247 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -26.183 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -605.487218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487218 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -177.128 Base-Backbone interact. energy: -0.509 local terms energy: -206.796613 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -560.237318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237318 (E_RNA) where: Base-Base interactions energy: -354.352 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.523 local terms energy: -205.361631 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -34.826 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -470.006818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.006818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.006818 (E_RNA) where: Base-Base interactions energy: -291.413 where: short stacking energy: -135.554 Base-Backbone interact. energy: 1.341 local terms energy: -179.935246 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -430.870525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.870525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.870525 (E_RNA) where: Base-Base interactions energy: -261.889 where: short stacking energy: -130.746 Base-Backbone interact. energy: -1.758 local terms energy: -167.223851 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -39.915 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -336.948836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.948836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.948836 (E_RNA) where: Base-Base interactions energy: -186.447 where: short stacking energy: -93.391 Base-Backbone interact. energy: 0.958 local terms energy: -151.459049 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -186.908750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.908750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.908750 (E_RNA) where: Base-Base interactions energy: -69.071 where: short stacking energy: -53.177 Base-Backbone interact. energy: -0.240 local terms energy: -117.597938 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: 7.630 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -177.755054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.755054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.755054 (E_RNA) where: Base-Base interactions energy: -42.794 where: short stacking energy: -39.884 Base-Backbone interact. energy: -0.476 local terms energy: -134.484693 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -167.323298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.323298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.323298 (E_RNA) where: Base-Base interactions energy: -69.521 where: short stacking energy: -61.791 Base-Backbone interact. energy: -2.431 local terms energy: -95.371475 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -638.328810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.328810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.328810 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -186.699 Base-Backbone interact. energy: -0.194 local terms energy: -213.640727 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -613.217408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.217408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.217408 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -183.988 Base-Backbone interact. energy: -0.233 local terms energy: -211.207051 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -581.591054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.591054 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.405 local terms energy: -187.873127 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -44.632 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: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -581.520583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520583 (E_RNA) where: Base-Base interactions energy: -378.664 where: short stacking energy: -176.593 Base-Backbone interact. energy: 0.314 local terms energy: -203.170689 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -53.013 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -502.507878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.507878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.507878 (E_RNA) where: Base-Base interactions energy: -313.481 where: short stacking energy: -156.951 Base-Backbone interact. energy: 4.096 local terms energy: -193.122976 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -408.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.505691 (E_RNA) where: Base-Base interactions energy: -248.066 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.694 local terms energy: -159.745212 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -359.806775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.806775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.806775 (E_RNA) where: Base-Base interactions energy: -209.109 where: short stacking energy: -97.671 Base-Backbone interact. energy: 3.704 local terms energy: -154.401239 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -209.430532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.430532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.430532 (E_RNA) where: Base-Base interactions energy: -90.906 where: short stacking energy: -74.444 Base-Backbone interact. energy: 1.670 local terms energy: -120.194193 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -12.732 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: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -201.062906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.062906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.062906 (E_RNA) where: Base-Base interactions energy: -85.457 where: short stacking energy: -66.576 Base-Backbone interact. energy: -1.221 local terms energy: -114.384595 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -157.069502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.069502 (E_RNA) where: Base-Base interactions energy: -59.056 where: short stacking energy: -41.230 Base-Backbone interact. energy: 1.236 local terms energy: -99.249340 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: 12.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -640.916588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.916588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.916588 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -182.886 Base-Backbone interact. energy: -1.032 local terms energy: -220.077371 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -620.261951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.261951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.261951 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -180.850 Base-Backbone interact. energy: 0.352 local terms energy: -208.267791 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -57.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -600.264337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.264337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264337 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.145 local terms energy: -216.106705 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -58.212 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -569.090746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.090746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090746 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -160.737 Base-Backbone interact. energy: 0.294 local terms energy: -199.462412 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -51.279 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -492.439046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.439046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.439046 (E_RNA) where: Base-Base interactions energy: -295.924 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.588 local terms energy: -195.927820 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -393.217072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.217072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.217072 (E_RNA) where: Base-Base interactions energy: -225.577 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.735 local terms energy: -166.905580 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -29.326 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -385.656139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.656139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.656139 (E_RNA) where: Base-Base interactions energy: -224.929 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.948 local terms energy: -159.779274 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -25.096 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: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -189.052693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.052693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.052693 (E_RNA) where: Base-Base interactions energy: -54.263 where: short stacking energy: -52.135 Base-Backbone interact. energy: -0.740 local terms energy: -134.049907 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -172.107425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.107425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.107425 (E_RNA) where: Base-Base interactions energy: -54.514 where: short stacking energy: -43.882 Base-Backbone interact. energy: 0.260 local terms energy: -117.853772 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -177.102340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.102340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.102340 (E_RNA) where: Base-Base interactions energy: -59.020 where: short stacking energy: -52.589 Base-Backbone interact. energy: 2.313 local terms energy: -120.394781 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -18.135 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: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -645.508159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.508159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.508159 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -177.478 Base-Backbone interact. energy: 2.500 local terms energy: -230.093416 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -616.947527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.947527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.947527 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -179.405 Base-Backbone interact. energy: -0.531 local terms energy: -203.087965 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -607.799824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.799824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799824 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.097 local terms energy: -223.534949 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -553.402780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402780 (E_RNA) where: Base-Base interactions energy: -356.642 where: short stacking energy: -182.152 Base-Backbone interact. energy: -0.216 local terms energy: -196.544442 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -27.781 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: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -501.039201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.039201 (E_RNA) where: Base-Base interactions energy: -305.501 where: short stacking energy: -157.650 Base-Backbone interact. energy: -1.548 local terms energy: -193.989874 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -372.095801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.095801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.095801 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.716 local terms energy: -141.316070 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -406.424588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.424588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.424588 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.149 local terms energy: -162.881940 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -197.546847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.546847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.546847 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -67.355 Base-Backbone interact. energy: 2.723 local terms energy: -128.801456 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -180.120956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.120956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.120956 (E_RNA) where: Base-Base interactions energy: -61.292 where: short stacking energy: -54.363 Base-Backbone interact. energy: -1.077 local terms energy: -117.752414 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: 8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -239.365976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.365976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.365976 (E_RNA) where: Base-Base interactions energy: -116.923 where: short stacking energy: -69.207 Base-Backbone interact. energy: 0.011 local terms energy: -122.453917 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -638.776564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.776564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.776564 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -185.207 Base-Backbone interact. energy: -1.160 local terms energy: -223.336394 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -606.018116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018116 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.099 local terms energy: -205.906270 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -610.447722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.447722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.447722 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -181.261 Base-Backbone interact. energy: -0.671 local terms energy: -206.293194 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -57.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -514.515171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.515171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.515171 (E_RNA) where: Base-Base interactions energy: -308.142 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.719 local terms energy: -205.654375 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -517.092024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.092024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.092024 (E_RNA) where: Base-Base interactions energy: -318.371 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.168 local terms energy: -198.552969 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -417.009717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.009717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.009717 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -120.246 Base-Backbone interact. energy: 0.228 local terms energy: -173.037517 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -338.346141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.346141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.346141 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -86.499 Base-Backbone interact. energy: -1.757 local terms energy: -149.425979 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -25.858 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -200.623197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.623197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.623197 (E_RNA) where: Base-Base interactions energy: -60.800 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.460 local terms energy: -139.363355 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -178.779804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.779804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.779804 (E_RNA) where: Base-Base interactions energy: -44.486 where: short stacking energy: -42.963 Base-Backbone interact. energy: 0.249 local terms energy: -134.542573 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -158.868174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.868174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.868174 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -44.971 Base-Backbone interact. energy: -0.625 local terms energy: -109.625575 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: 3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -641.035490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.035490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.035490 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -192.963 Base-Backbone interact. energy: -1.101 local terms energy: -216.604819 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -617.343828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.343828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.343828 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.541 local terms energy: -216.329899 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -30.781 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -603.733158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733158 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -171.578 Base-Backbone interact. energy: -3.006 local terms energy: -204.007447 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -506.570551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.570551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570551 (E_RNA) where: Base-Base interactions energy: -311.922 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.279 local terms energy: -194.369658 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -545.510374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.510374 (E_RNA) where: Base-Base interactions energy: -358.329 where: short stacking energy: -164.246 Base-Backbone interact. energy: 0.248 local terms energy: -187.429810 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -417.316485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.316485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.316485 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.277 local terms energy: -163.733491 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -29.540 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: 170 Temperature: 1.200000 Total energy: -324.905873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.905873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.905873 (E_RNA) where: Base-Base interactions energy: -175.561 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.680 local terms energy: -148.664600 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -194.054096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.054096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.054096 (E_RNA) where: Base-Base interactions energy: -79.167 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.432 local terms energy: -114.454632 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -192.132255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.132255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.132255 (E_RNA) where: Base-Base interactions energy: -68.970 where: short stacking energy: -42.863 Base-Backbone interact. energy: -1.172 local terms energy: -121.991089 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -173.221034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.221034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.221034 (E_RNA) where: Base-Base interactions energy: -65.486 where: short stacking energy: -42.933 Base-Backbone interact. energy: -1.171 local terms energy: -106.563235 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: 4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -644.845587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.845587 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -196.210 Base-Backbone interact. energy: 0.026 local terms energy: -218.804495 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -633.961065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.961065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.961065 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.326 local terms energy: -220.923155 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -608.883226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.883226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.883226 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -184.433 Base-Backbone interact. energy: -1.389 local terms energy: -207.743789 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -500.034591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.034591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034591 (E_RNA) where: Base-Base interactions energy: -313.456 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.667 local terms energy: -185.910940 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -480.552264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.552264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.552264 (E_RNA) where: Base-Base interactions energy: -295.375 where: short stacking energy: -126.837 Base-Backbone interact. energy: 1.295 local terms energy: -186.472257 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -41.112 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: 171 Temperature: 1.150000 Total energy: -418.078651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.078651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.078651 (E_RNA) where: Base-Base interactions energy: -288.559 where: short stacking energy: -139.403 Base-Backbone interact. energy: 0.985 local terms energy: -130.505144 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -29.352 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: 171 Temperature: 1.200000 Total energy: -319.330976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.330976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.330976 (E_RNA) where: Base-Base interactions energy: -184.964 where: short stacking energy: -99.349 Base-Backbone interact. energy: 0.230 local terms energy: -134.597617 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -218.523939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.523939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.523939 (E_RNA) where: Base-Base interactions energy: -94.098 where: short stacking energy: -69.382 Base-Backbone interact. energy: 0.345 local terms energy: -124.771856 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.304 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -163.156319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.156319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.156319 (E_RNA) where: Base-Base interactions energy: -55.698 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.122 local terms energy: -107.336336 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: 8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -188.563450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.563450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.563450 (E_RNA) where: Base-Base interactions energy: -64.302 where: short stacking energy: -50.030 Base-Backbone interact. energy: 0.237 local terms energy: -124.498994 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -646.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.351963 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -190.380 Base-Backbone interact. energy: 0.967 local terms energy: -219.264833 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -56.760 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -619.661133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.661133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.661133 (E_RNA) where: Base-Base interactions energy: -408.169 where: short stacking energy: -198.512 Base-Backbone interact. energy: -0.659 local terms energy: -210.833214 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -587.924834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924834 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.420 local terms energy: -213.087394 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -511.711645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.711645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.711645 (E_RNA) where: Base-Base interactions energy: -335.246 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.231 local terms energy: -176.234025 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -436.516410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.516410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.516410 (E_RNA) where: Base-Base interactions energy: -264.581 where: short stacking energy: -130.457 Base-Backbone interact. energy: -0.441 local terms energy: -171.494855 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -473.837590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.837590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.837590 (E_RNA) where: Base-Base interactions energy: -290.873 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.426 local terms energy: -182.538331 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -301.892007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.892007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.892007 (E_RNA) where: Base-Base interactions energy: -165.373 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.035 local terms energy: -136.484653 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -228.838934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.838934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.838934 (E_RNA) where: Base-Base interactions energy: -105.506 where: short stacking energy: -61.420 Base-Backbone interact. energy: 0.463 local terms energy: -123.796237 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -10.070 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: 172 Temperature: 1.300000 Total energy: -187.718557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.718557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.718557 (E_RNA) where: Base-Base interactions energy: -46.681 where: short stacking energy: -45.642 Base-Backbone interact. energy: -1.499 local terms energy: -139.538733 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -18.985 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -169.467771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.467771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.467771 (E_RNA) where: Base-Base interactions energy: -57.552 where: short stacking energy: -54.346 Base-Backbone interact. energy: -0.758 local terms energy: -111.158045 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -3.371 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: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -658.919850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.919850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.919850 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -186.148 Base-Backbone interact. energy: -0.229 local terms energy: -221.539622 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -622.743726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.743726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.743726 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -187.425 Base-Backbone interact. energy: -0.113 local terms energy: -225.447923 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -590.578784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578784 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.447 local terms energy: -203.459298 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -517.205732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.205732 (E_RNA) where: Base-Base interactions energy: -323.885 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.432 local terms energy: -192.889198 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.272 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -407.719663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.719663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.719663 (E_RNA) where: Base-Base interactions energy: -241.499 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.894 local terms energy: -165.326778 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -33.154 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -476.581404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.581404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.581404 (E_RNA) where: Base-Base interactions energy: -281.984 where: short stacking energy: -131.062 Base-Backbone interact. energy: -1.052 local terms energy: -193.545453 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -42.900 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -273.987157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987157 (E_RNA) where: Base-Base interactions energy: -137.190 where: short stacking energy: -72.409 Base-Backbone interact. energy: -1.269 local terms energy: -135.528307 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -15.150 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -181.894240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.894240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.894240 (E_RNA) where: Base-Base interactions energy: -62.255 where: short stacking energy: -62.095 Base-Backbone interact. energy: 0.456 local terms energy: -120.094698 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -181.395678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.395678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.395678 (E_RNA) where: Base-Base interactions energy: -80.236 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.927 local terms energy: -100.232200 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: 10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -174.731769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.731769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.731769 (E_RNA) where: Base-Base interactions energy: -55.750 where: short stacking energy: -49.161 Base-Backbone interact. energy: 3.018 local terms energy: -121.999084 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -7.013 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -644.804605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.804605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.804605 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -183.239 Base-Backbone interact. energy: -0.826 local terms energy: -224.560340 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -613.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900930 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -184.299 Base-Backbone interact. energy: -0.292 local terms energy: -212.357632 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -34.510 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: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -609.465669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.465669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465669 (E_RNA) where: Base-Base interactions energy: -406.738 where: short stacking energy: -180.619 Base-Backbone interact. energy: -0.387 local terms energy: -202.340786 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -55.148 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -562.788447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788447 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.081 local terms energy: -196.847950 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -445.760623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.760623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.760623 (E_RNA) where: Base-Base interactions energy: -282.882 where: short stacking energy: -127.498 Base-Backbone interact. energy: 1.949 local terms energy: -164.827744 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -398.033092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.033092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.033092 (E_RNA) where: Base-Base interactions energy: -237.100 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.384 local terms energy: -160.548370 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -25.855 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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -212.053207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.053207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.053207 (E_RNA) where: Base-Base interactions energy: -92.923 where: short stacking energy: -63.685 Base-Backbone interact. energy: 0.518 local terms energy: -119.648379 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -187.471048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.471048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.471048 (E_RNA) where: Base-Base interactions energy: -71.319 where: short stacking energy: -46.383 Base-Backbone interact. energy: -0.706 local terms energy: -115.445785 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -194.000293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.000293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.000293 (E_RNA) where: Base-Base interactions energy: -84.841 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.692 local terms energy: -108.466805 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: 4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -170.501255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.501255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.501255 (E_RNA) where: Base-Base interactions energy: -65.073 where: short stacking energy: -46.641 Base-Backbone interact. energy: 0.398 local terms energy: -105.825369 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: 5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -647.904456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.904456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.904456 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -185.490 Base-Backbone interact. energy: 0.339 local terms energy: -214.596272 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -55.345 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -627.083877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.083877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.083877 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -185.232 Base-Backbone interact. energy: -0.329 local terms energy: -206.634820 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -26.583 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -613.540422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.540422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.540422 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -181.382 Base-Backbone interact. energy: -1.050 local terms energy: -203.582890 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -529.828399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.828399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.828399 (E_RNA) where: Base-Base interactions energy: -340.568 where: short stacking energy: -159.524 Base-Backbone interact. energy: 0.224 local terms energy: -189.484380 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -425.721321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.721321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.721321 (E_RNA) where: Base-Base interactions energy: -252.985 where: short stacking energy: -132.945 Base-Backbone interact. energy: 0.033 local terms energy: -172.769572 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -33.384 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -414.892303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.892303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.892303 (E_RNA) where: Base-Base interactions energy: -255.168 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.128 local terms energy: -159.595645 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -29.152 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -210.582976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.582976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.582976 (E_RNA) where: Base-Base interactions energy: -84.996 where: short stacking energy: -66.356 Base-Backbone interact. energy: 0.851 local terms energy: -126.438019 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -2.142 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: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -191.729828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.729828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.729828 (E_RNA) where: Base-Base interactions energy: -71.948 where: short stacking energy: -45.300 Base-Backbone interact. energy: 1.821 local terms energy: -121.603655 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -5.884 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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -180.644191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.644191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.644191 (E_RNA) where: Base-Base interactions energy: -64.056 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.530 local terms energy: -116.057647 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -157.365474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.365474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.365474 (E_RNA) where: Base-Base interactions energy: -46.559 where: short stacking energy: -39.704 Base-Backbone interact. energy: -0.889 local terms energy: -109.917431 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: 5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -636.875139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.875139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.875139 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -204.821 Base-Backbone interact. energy: -1.197 local terms energy: -223.579703 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -63.544 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -643.045236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.045236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.045236 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -188.962 Base-Backbone interact. energy: -0.389 local terms energy: -214.447103 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -598.923742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923742 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -174.700 Base-Backbone interact. energy: -0.411 local terms energy: -199.308574 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -573.763216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.763216 (E_RNA) where: Base-Base interactions energy: -358.849 where: short stacking energy: -168.327 Base-Backbone interact. energy: -1.160 local terms energy: -213.753641 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -424.671848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.671848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.671848 (E_RNA) where: Base-Base interactions energy: -247.014 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.578 local terms energy: -177.079716 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -404.070828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.070828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.070828 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -109.657 Base-Backbone interact. energy: 1.362 local terms energy: -159.150635 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -217.481258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.481258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.481258 (E_RNA) where: Base-Base interactions energy: -84.914 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.426 local terms energy: -132.141392 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -209.653490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.653490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.653490 (E_RNA) where: Base-Base interactions energy: -74.723 where: short stacking energy: -55.738 Base-Backbone interact. energy: -0.972 local terms energy: -133.958316 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -179.093059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.093059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.093059 (E_RNA) where: Base-Base interactions energy: -67.720 where: short stacking energy: -45.561 Base-Backbone interact. energy: -0.915 local terms energy: -110.457380 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -162.882917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.882917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.882917 (E_RNA) where: Base-Base interactions energy: -59.929 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.186 local terms energy: -102.767587 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -657.477659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.477659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.477659 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -204.018 Base-Backbone interact. energy: -2.274 local terms energy: -223.585590 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -627.216326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.216326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.216326 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -161.726 Base-Backbone interact. energy: 1.944 local terms energy: -218.576799 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -587.988637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988637 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -180.070 Base-Backbone interact. energy: 1.145 local terms energy: -199.224096 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -560.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570941 (E_RNA) where: Base-Base interactions energy: -363.817 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.802 local terms energy: -195.952595 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -50.581 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -439.490779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.490779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.490779 (E_RNA) where: Base-Base interactions energy: -275.086 where: short stacking energy: -129.518 Base-Backbone interact. energy: -1.740 local terms energy: -162.665609 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -37.869 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: 177 Temperature: 1.150000 Total energy: -404.629594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.629594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.629594 (E_RNA) where: Base-Base interactions energy: -227.849 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.077 local terms energy: -176.703771 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -203.086415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.086415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.086415 (E_RNA) where: Base-Base interactions energy: -65.411 where: short stacking energy: -62.813 Base-Backbone interact. energy: -0.923 local terms energy: -136.752880 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -181.105423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.105423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.105423 (E_RNA) where: Base-Base interactions energy: -54.760 where: short stacking energy: -51.072 Base-Backbone interact. energy: -0.215 local terms energy: -126.130228 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -188.188697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.188697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.188697 (E_RNA) where: Base-Base interactions energy: -61.090 where: short stacking energy: -53.515 Base-Backbone interact. energy: -1.942 local terms energy: -125.156444 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.939 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -190.108587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.108587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.108587 (E_RNA) where: Base-Base interactions energy: -71.299 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.628 local terms energy: -118.181736 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -662.017704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.017704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.017704 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -197.552 Base-Backbone interact. energy: -4.113 local terms energy: -226.707450 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -624.610419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.610419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.610419 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -173.893 Base-Backbone interact. energy: -1.330 local terms energy: -205.806144 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -588.846549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846549 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -175.677 Base-Backbone interact. energy: 0.662 local terms energy: -201.403731 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -570.498713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498713 (E_RNA) where: Base-Base interactions energy: -359.752 where: short stacking energy: -183.074 Base-Backbone interact. energy: -0.098 local terms energy: -210.648431 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -441.957950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.957950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.957950 (E_RNA) where: Base-Base interactions energy: -261.682 where: short stacking energy: -126.535 Base-Backbone interact. energy: -0.648 local terms energy: -179.627662 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -20.394 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -344.536982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.536982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.536982 (E_RNA) where: Base-Base interactions energy: -197.668 where: short stacking energy: -103.839 Base-Backbone interact. energy: 0.696 local terms energy: -147.565396 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -20.240 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -231.129303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.129303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.129303 (E_RNA) where: Base-Base interactions energy: -88.993 where: short stacking energy: -60.224 Base-Backbone interact. energy: -0.102 local terms energy: -142.033514 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -205.459900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.459900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.459900 (E_RNA) where: Base-Base interactions energy: -84.328 where: short stacking energy: -57.707 Base-Backbone interact. energy: 0.239 local terms energy: -121.371157 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: 1.827 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -174.119586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.119586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.119586 (E_RNA) where: Base-Base interactions energy: -47.843 where: short stacking energy: -40.604 Base-Backbone interact. energy: 0.143 local terms energy: -126.419610 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: 6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -169.486487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.486487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.486487 (E_RNA) where: Base-Base interactions energy: -56.233 where: short stacking energy: -51.012 Base-Backbone interact. energy: 1.525 local terms energy: -114.778654 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: 5.900 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: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -636.604485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.604485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.604485 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -197.746 Base-Backbone interact. energy: -0.067 local terms energy: -209.901384 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -63.463 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -627.238435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.238435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.238435 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -180.782 Base-Backbone interact. energy: -0.784 local terms energy: -216.495994 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -55.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -598.849904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849904 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -182.460 Base-Backbone interact. energy: 0.464 local terms energy: -200.665563 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -551.691880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.691880 (E_RNA) where: Base-Base interactions energy: -352.861 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.183 local terms energy: -198.648128 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -440.647018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.647018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.647018 (E_RNA) where: Base-Base interactions energy: -263.846 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.829 local terms energy: -175.971810 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -354.067891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.067891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.067891 (E_RNA) where: Base-Base interactions energy: -190.267 where: short stacking energy: -97.477 Base-Backbone interact. energy: -1.194 local terms energy: -162.606212 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -192.706327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.706327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.706327 (E_RNA) where: Base-Base interactions energy: -77.026 where: short stacking energy: -52.720 Base-Backbone interact. energy: -0.568 local terms energy: -115.111930 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -213.080011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.080011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.080011 (E_RNA) where: Base-Base interactions energy: -89.971 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.436 local terms energy: -122.672834 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -23.311 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -175.362015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.362015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.362015 (E_RNA) where: Base-Base interactions energy: -57.337 where: short stacking energy: -40.569 Base-Backbone interact. energy: -1.521 local terms energy: -116.504696 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -11.697 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: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -166.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.039212 (E_RNA) where: Base-Base interactions energy: -55.792 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.365 local terms energy: -109.882726 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -649.984989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.984989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.984989 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -203.713 Base-Backbone interact. energy: -0.486 local terms energy: -228.045963 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -633.578440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.578440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.578440 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -176.729 Base-Backbone interact. energy: -1.105 local terms energy: -219.815820 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -30.667 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -573.338840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.338840 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -181.620 Base-Backbone interact. energy: -0.645 local terms energy: -208.960041 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -563.039007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.039007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039007 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.203 local terms energy: -193.995697 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -417.085316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.085316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.085316 (E_RNA) where: Base-Base interactions energy: -254.990 where: short stacking energy: -124.984 Base-Backbone interact. energy: 1.327 local terms energy: -163.422253 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -373.104040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.104040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.104040 (E_RNA) where: Base-Base interactions energy: -219.122 where: short stacking energy: -108.725 Base-Backbone interact. energy: 0.586 local terms energy: -154.567201 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -23.630 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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -205.076703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.076703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.076703 (E_RNA) where: Base-Base interactions energy: -75.543 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.241 local terms energy: -129.293244 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -2.047 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: 180 Temperature: 1.250000 Total energy: -191.613065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.613065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.613065 (E_RNA) where: Base-Base interactions energy: -71.942 where: short stacking energy: -58.272 Base-Backbone interact. energy: -1.482 local terms energy: -118.189312 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: 2.591 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -195.415817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.415817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.415817 (E_RNA) where: Base-Base interactions energy: -79.287 where: short stacking energy: -47.770 Base-Backbone interact. energy: 4.358 local terms energy: -120.487136 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -164.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.669255 (E_RNA) where: Base-Base interactions energy: -53.558 where: short stacking energy: -48.644 Base-Backbone interact. energy: -0.846 local terms energy: -110.265154 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -16.392 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -644.434791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.434791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.434791 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -194.683 Base-Backbone interact. energy: -0.962 local terms energy: -225.817952 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -67.833 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -643.369458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.369458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.369458 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -191.925 Base-Backbone interact. energy: -0.245 local terms energy: -220.647157 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -567.658011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.658011 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.168 local terms energy: -208.078714 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -56.524 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -556.842475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.842475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842475 (E_RNA) where: Base-Base interactions energy: -357.437 where: short stacking energy: -154.705 Base-Backbone interact. energy: 0.671 local terms energy: -200.075881 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -467.557285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.557285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.557285 (E_RNA) where: Base-Base interactions energy: -278.644 where: short stacking energy: -148.123 Base-Backbone interact. energy: -0.039 local terms energy: -188.873930 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -377.898706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.898706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.898706 (E_RNA) where: Base-Base interactions energy: -229.922 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.580 local terms energy: -147.397525 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -209.051853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.051853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.051853 (E_RNA) where: Base-Base interactions energy: -78.622 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.892 local terms energy: -129.537434 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -208.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.728387 (E_RNA) where: Base-Base interactions energy: -88.171 where: short stacking energy: -65.869 Base-Backbone interact. energy: 2.908 local terms energy: -123.465655 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: 2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -190.945150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.945150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.945150 (E_RNA) where: Base-Base interactions energy: -68.385 where: short stacking energy: -46.386 Base-Backbone interact. energy: 0.217 local terms energy: -122.777581 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: 4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -166.930276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.930276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.930276 (E_RNA) where: Base-Base interactions energy: -41.698 where: short stacking energy: -33.067 Base-Backbone interact. energy: -0.073 local terms energy: -125.158944 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -644.548509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.548509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.548509 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -199.484 Base-Backbone interact. energy: -0.412 local terms energy: -234.342926 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -619.743048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.743048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.743048 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -179.163 Base-Backbone interact. energy: -2.359 local terms energy: -208.165054 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -54.878 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -579.155212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.155212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.155212 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.806 local terms energy: -198.962407 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -559.758102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758102 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.599 local terms energy: -203.374389 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -56.471 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -425.191788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.191788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.191788 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.339 local terms energy: -169.118165 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -406.895028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.895028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.895028 (E_RNA) where: Base-Base interactions energy: -239.717 where: short stacking energy: -112.759 Base-Backbone interact. energy: 0.922 local terms energy: -168.100218 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -224.044585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.044585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.044585 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -56.729 Base-Backbone interact. energy: 0.428 local terms energy: -139.405469 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -26.262 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -194.732582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.732582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.732582 (E_RNA) where: Base-Base interactions energy: -77.178 where: short stacking energy: -52.927 Base-Backbone interact. energy: -0.747 local terms energy: -116.806936 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: 9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -192.808655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.808655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.808655 (E_RNA) where: Base-Base interactions energy: -73.239 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.553 local terms energy: -119.016996 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -181.620860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.620860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.620860 (E_RNA) where: Base-Base interactions energy: -74.698 where: short stacking energy: -70.944 Base-Backbone interact. energy: -1.187 local terms energy: -105.735284 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -14.821 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -646.366382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.366382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.366382 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -204.941 Base-Backbone interact. energy: -0.366 local terms energy: -231.452126 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -625.572926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.572926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.572926 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -172.577 Base-Backbone interact. energy: 1.368 local terms energy: -212.867725 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -579.332751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332751 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.628 local terms energy: -212.657243 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -54.383 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: 183 Temperature: 1.050000 Total energy: -565.796033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796033 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -172.237 Base-Backbone interact. energy: -1.664 local terms energy: -199.590517 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -435.856105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.856105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.856105 (E_RNA) where: Base-Base interactions energy: -264.003 where: short stacking energy: -124.740 Base-Backbone interact. energy: -2.511 local terms energy: -169.341415 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -19.550 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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -387.509472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.509472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.509472 (E_RNA) where: Base-Base interactions energy: -205.517 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.181 local terms energy: -181.811978 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -196.069448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.069448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.069448 (E_RNA) where: Base-Base interactions energy: -65.855 where: short stacking energy: -59.581 Base-Backbone interact. energy: -1.637 local terms energy: -128.577547 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -199.140990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.140990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.140990 (E_RNA) where: Base-Base interactions energy: -75.069 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.473 local terms energy: -123.599201 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: 1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -182.514986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.514986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.514986 (E_RNA) where: Base-Base interactions energy: -48.452 where: short stacking energy: -45.478 Base-Backbone interact. energy: -0.523 local terms energy: -133.540259 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -26.493 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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -172.352035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.352035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.352035 (E_RNA) where: Base-Base interactions energy: -55.036 where: short stacking energy: -54.612 Base-Backbone interact. energy: 0.842 local terms energy: -118.157959 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -7.118 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -649.331183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.331183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.331183 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -207.235 Base-Backbone interact. energy: -0.396 local terms energy: -228.840975 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -614.315811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.315811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.315811 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -185.738 Base-Backbone interact. energy: -0.905 local terms energy: -200.604764 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -561.905391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.905391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905391 (E_RNA) where: Base-Base interactions energy: -335.159 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.414 local terms energy: -226.332895 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -58.408 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -559.310749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.310749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310749 (E_RNA) where: Base-Base interactions energy: -363.533 where: short stacking energy: -169.502 Base-Backbone interact. energy: 1.293 local terms energy: -197.070294 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -418.818732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.818732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.818732 (E_RNA) where: Base-Base interactions energy: -256.290 where: short stacking energy: -113.238 Base-Backbone interact. energy: -0.667 local terms energy: -161.861774 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -375.186587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.186587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.186587 (E_RNA) where: Base-Base interactions energy: -210.346 where: short stacking energy: -103.552 Base-Backbone interact. energy: -1.720 local terms energy: -163.119848 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -225.762645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.762645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.762645 (E_RNA) where: Base-Base interactions energy: -98.601 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.390 local terms energy: -126.771015 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.472 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -224.334059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.334059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.334059 (E_RNA) where: Base-Base interactions energy: -73.992 where: short stacking energy: -61.628 Base-Backbone interact. energy: -0.247 local terms energy: -150.095467 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -19.231 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -209.510700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.510700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.510700 (E_RNA) where: Base-Base interactions energy: -78.598 where: short stacking energy: -58.760 Base-Backbone interact. energy: 2.308 local terms energy: -133.220387 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -4.397 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -176.869280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.869280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.869280 (E_RNA) where: Base-Base interactions energy: -55.337 where: short stacking energy: -48.641 Base-Backbone interact. energy: 1.027 local terms energy: -122.559545 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: 3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -637.488000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.488000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.488000 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -191.775 Base-Backbone interact. energy: 0.357 local terms energy: -228.963519 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -615.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.100578 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -179.418 Base-Backbone interact. energy: 0.366 local terms energy: -201.195135 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -571.109493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.109493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109493 (E_RNA) where: Base-Base interactions energy: -363.827 where: short stacking energy: -161.479 Base-Backbone interact. energy: 1.956 local terms energy: -209.238545 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -532.439579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.439579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.439579 (E_RNA) where: Base-Base interactions energy: -338.591 where: short stacking energy: -152.521 Base-Backbone interact. energy: 2.529 local terms energy: -196.378335 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -419.886409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.886409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.886409 (E_RNA) where: Base-Base interactions energy: -248.307 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.160 local terms energy: -171.419919 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -27.887 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: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -391.710641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.710641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.710641 (E_RNA) where: Base-Base interactions energy: -216.411 where: short stacking energy: -111.267 Base-Backbone interact. energy: -0.638 local terms energy: -174.661768 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -26.201 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -251.493206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.493206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.493206 (E_RNA) where: Base-Base interactions energy: -117.921 where: short stacking energy: -76.361 Base-Backbone interact. energy: -3.793 local terms energy: -129.779232 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -210.154828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.154828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.154828 (E_RNA) where: Base-Base interactions energy: -77.723 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.402 local terms energy: -132.029399 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.787 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -191.228837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.228837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.228837 (E_RNA) where: Base-Base interactions energy: -85.022 where: short stacking energy: -49.412 Base-Backbone interact. energy: -0.405 local terms energy: -105.802083 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: 9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -159.344661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.344661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.344661 (E_RNA) where: Base-Base interactions energy: -40.362 where: short stacking energy: -35.661 Base-Backbone interact. energy: -1.846 local terms energy: -117.136421 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: 12.925 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: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -642.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.822033 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -181.890 Base-Backbone interact. energy: -0.431 local terms energy: -213.119758 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -55.997 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: 186 Temperature: 0.950000 Total energy: -608.945660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.945660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.945660 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -184.380 Base-Backbone interact. energy: 0.806 local terms energy: -214.474866 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -32.098 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: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -576.369538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369538 (E_RNA) where: Base-Base interactions energy: -366.470 where: short stacking energy: -180.518 Base-Backbone interact. energy: -1.096 local terms energy: -208.803329 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -59.010 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -553.547318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.547318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547318 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -167.069 Base-Backbone interact. energy: 0.420 local terms energy: -198.722744 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -430.541594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.541594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.541594 (E_RNA) where: Base-Base interactions energy: -259.157 where: short stacking energy: -148.822 Base-Backbone interact. energy: 4.606 local terms energy: -175.991259 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -370.849527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.849527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.849527 (E_RNA) where: Base-Base interactions energy: -208.200 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.707 local terms energy: -161.942291 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -196.953366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.953366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.953366 (E_RNA) where: Base-Base interactions energy: -75.359 where: short stacking energy: -53.424 Base-Backbone interact. energy: -0.434 local terms energy: -121.160510 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.734 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -221.182259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.182259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.182259 (E_RNA) where: Base-Base interactions energy: -88.240 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.688 local terms energy: -132.253930 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -174.121005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.121005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.121005 (E_RNA) where: Base-Base interactions energy: -52.652 where: short stacking energy: -52.852 Base-Backbone interact. energy: 1.156 local terms energy: -122.624307 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: 8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -165.853605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.853605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.853605 (E_RNA) where: Base-Base interactions energy: -50.413 where: short stacking energy: -46.056 Base-Backbone interact. energy: 0.069 local terms energy: -115.509888 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: 3.080 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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -641.926235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.926235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.926235 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -177.852 Base-Backbone interact. energy: -0.406 local terms energy: -216.124572 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -620.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.361576 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -194.096 Base-Backbone interact. energy: -0.108 local terms energy: -205.089482 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -27.085 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -580.014972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014972 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -183.404 Base-Backbone interact. energy: -0.105 local terms energy: -200.369073 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -62.453 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: 187 Temperature: 1.050000 Total energy: -519.416603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.416603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.416603 (E_RNA) where: Base-Base interactions energy: -338.061 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.495 local terms energy: -180.860528 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -422.638030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.638030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.638030 (E_RNA) where: Base-Base interactions energy: -249.282 where: short stacking energy: -133.708 Base-Backbone interact. energy: -0.649 local terms energy: -172.706775 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -381.522256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.522256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.522256 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.780 local terms energy: -156.223741 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -248.335658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.335658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.335658 (E_RNA) where: Base-Base interactions energy: -114.700 where: short stacking energy: -83.256 Base-Backbone interact. energy: 0.308 local terms energy: -133.943988 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -238.403860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.403860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.403860 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -66.657 Base-Backbone interact. energy: -0.239 local terms energy: -132.717009 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -175.309947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.309947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.309947 (E_RNA) where: Base-Base interactions energy: -63.098 where: short stacking energy: -48.506 Base-Backbone interact. energy: -0.904 local terms energy: -111.308252 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: 3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -199.780239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.780239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.780239 (E_RNA) where: Base-Base interactions energy: -85.086 where: short stacking energy: -53.024 Base-Backbone interact. energy: -0.734 local terms energy: -113.960422 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: 4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -650.372912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.372912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.372912 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -192.328 Base-Backbone interact. energy: -0.662 local terms energy: -204.763485 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -58.196 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -624.677108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.677108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.677108 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -187.385 Base-Backbone interact. energy: -0.009 local terms energy: -225.253920 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -603.072220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072220 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -183.047 Base-Backbone interact. energy: -0.804 local terms energy: -218.411257 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -63.760 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -540.419754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.419754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419754 (E_RNA) where: Base-Base interactions energy: -346.813 where: short stacking energy: -156.163 Base-Backbone interact. energy: 0.848 local terms energy: -194.454562 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -37.783 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -420.306293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.306293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.306293 (E_RNA) where: Base-Base interactions energy: -253.781 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.239 local terms energy: -166.285870 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -27.677 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -342.245057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.245057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.245057 (E_RNA) where: Base-Base interactions energy: -195.750 where: short stacking energy: -104.062 Base-Backbone interact. energy: -1.090 local terms energy: -145.405599 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -267.272396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.272396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.272396 (E_RNA) where: Base-Base interactions energy: -121.870 where: short stacking energy: -69.370 Base-Backbone interact. energy: -0.863 local terms energy: -144.539403 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -20.372 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -204.258730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.258730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.258730 (E_RNA) where: Base-Base interactions energy: -76.037 where: short stacking energy: -60.997 Base-Backbone interact. energy: 0.462 local terms energy: -128.684157 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -174.876051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.876051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.876051 (E_RNA) where: Base-Base interactions energy: -51.758 where: short stacking energy: -51.338 Base-Backbone interact. energy: -0.642 local terms energy: -122.475703 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: 0.506 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: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -155.950380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.950380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.950380 (E_RNA) where: Base-Base interactions energy: -53.280 where: short stacking energy: -41.887 Base-Backbone interact. energy: 2.750 local terms energy: -105.420263 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: 8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -644.654338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.654338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.654338 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -184.843 Base-Backbone interact. energy: -0.474 local terms energy: -224.205543 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -35.022 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -609.422720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.422720 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -187.564 Base-Backbone interact. energy: -0.869 local terms energy: -220.755949 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -63.173 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -600.400482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400482 (E_RNA) where: Base-Base interactions energy: -389.377 where: short stacking energy: -169.017 Base-Backbone interact. energy: -1.624 local terms energy: -209.399485 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -556.791529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.791529 (E_RNA) where: Base-Base interactions energy: -360.602 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.017 local terms energy: -196.172038 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -475.005775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.005775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.005775 (E_RNA) where: Base-Base interactions energy: -286.043 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.119 local terms energy: -188.843962 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -341.688611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.688611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.688611 (E_RNA) where: Base-Base interactions energy: -186.348 where: short stacking energy: -101.025 Base-Backbone interact. energy: -0.983 local terms energy: -154.357848 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -13.607 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -260.813743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.813743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.813743 (E_RNA) where: Base-Base interactions energy: -121.093 where: short stacking energy: -61.593 Base-Backbone interact. energy: -2.799 local terms energy: -136.921302 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -192.943111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.943111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.943111 (E_RNA) where: Base-Base interactions energy: -75.911 where: short stacking energy: -59.704 Base-Backbone interact. energy: 0.588 local terms energy: -117.619433 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -3.770 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: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -183.413612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.413612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.413612 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -42.091 Base-Backbone interact. energy: 1.967 local terms energy: -114.657274 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -173.308146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.308146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.308146 (E_RNA) where: Base-Base interactions energy: -55.399 where: short stacking energy: -55.399 Base-Backbone interact. energy: 0.192 local terms energy: -118.101376 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: 7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -648.353225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.353225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.353225 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -191.849 Base-Backbone interact. energy: 2.742 local terms energy: -225.724154 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -65.064 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -615.062161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.062161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.062161 (E_RNA) where: Base-Base interactions energy: -397.303 where: short stacking energy: -187.169 Base-Backbone interact. energy: -0.360 local terms energy: -217.398600 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -593.891261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891261 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -170.785 Base-Backbone interact. energy: 0.230 local terms energy: -193.877618 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -565.520551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.520551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520551 (E_RNA) where: Base-Base interactions energy: -376.177 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.589 local terms energy: -188.754285 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.164 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -481.485113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.485113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.485113 (E_RNA) where: Base-Base interactions energy: -305.586 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.564 local terms energy: -175.335819 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -350.606237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.606237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.606237 (E_RNA) where: Base-Base interactions energy: -200.195 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.761 local terms energy: -149.650288 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -23.615 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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -263.768999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.768999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.768999 (E_RNA) where: Base-Base interactions energy: -135.580 where: short stacking energy: -84.747 Base-Backbone interact. energy: -4.033 local terms energy: -124.155640 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -10.749 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -204.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.132756 (E_RNA) where: Base-Base interactions energy: -72.727 where: short stacking energy: -56.321 Base-Backbone interact. energy: 0.926 local terms energy: -132.331283 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -171.737888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.737888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.737888 (E_RNA) where: Base-Base interactions energy: -57.723 where: short stacking energy: -54.677 Base-Backbone interact. energy: -0.432 local terms energy: -113.583583 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -174.485650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.485650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.485650 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.396 local terms energy: -134.279261 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -641.168985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.168985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.168985 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -174.055 Base-Backbone interact. energy: -3.070 local terms energy: -219.192919 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -54.088 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -597.646557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646557 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.448 local terms energy: -203.250222 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -60.465 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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -591.225552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225552 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.238 local terms energy: -201.282354 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -54.684 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -548.980828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.980828 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -163.556 Base-Backbone interact. energy: 1.293 local terms energy: -180.432649 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -487.527596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.527596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.527596 (E_RNA) where: Base-Base interactions energy: -307.285 where: short stacking energy: -133.950 Base-Backbone interact. energy: 0.082 local terms energy: -180.325000 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -354.253974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.253974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.253974 (E_RNA) where: Base-Base interactions energy: -186.825 where: short stacking energy: -106.720 Base-Backbone interact. energy: -0.629 local terms energy: -166.799351 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -274.264520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.264520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.264520 (E_RNA) where: Base-Base interactions energy: -117.106 where: short stacking energy: -70.652 Base-Backbone interact. energy: 0.689 local terms energy: -157.846949 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -221.313658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.313658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.313658 (E_RNA) where: Base-Base interactions energy: -93.446 where: short stacking energy: -61.147 Base-Backbone interact. energy: -0.621 local terms energy: -127.246410 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -204.824122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.824122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.824122 (E_RNA) where: Base-Base interactions energy: -65.715 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.560 local terms energy: -138.549068 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -165.058054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.058054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.058054 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -30.085 Base-Backbone interact. energy: 0.473 local terms energy: -109.745704 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: 13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -626.030092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.030092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.030092 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -193.169 Base-Backbone interact. energy: 0.172 local terms energy: -217.282523 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -58.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -653.621765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.621765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.621765 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -193.596 Base-Backbone interact. energy: -1.316 local terms energy: -219.168987 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -62.280 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -565.106958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.106958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106958 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -176.566 Base-Backbone interact. energy: -2.324 local terms energy: -199.417006 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -54.766 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -598.174113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174113 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.266 local terms energy: -211.634101 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -32.933 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -507.129229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.129229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129229 (E_RNA) where: Base-Base interactions energy: -316.822 where: short stacking energy: -132.735 Base-Backbone interact. energy: -1.602 local terms energy: -188.705095 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -40.154 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: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -328.050781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.050781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050781 (E_RNA) where: Base-Base interactions energy: -170.876 where: short stacking energy: -89.963 Base-Backbone interact. energy: -0.130 local terms energy: -157.045693 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -254.284527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.284527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.284527 (E_RNA) where: Base-Base interactions energy: -126.733 where: short stacking energy: -65.051 Base-Backbone interact. energy: -2.075 local terms energy: -125.476674 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -187.651634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.651634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.651634 (E_RNA) where: Base-Base interactions energy: -62.571 where: short stacking energy: -50.035 Base-Backbone interact. energy: -1.340 local terms energy: -123.739987 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -17.451 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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -177.364698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.364698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.364698 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -38.324 Base-Backbone interact. energy: 1.113 local terms energy: -125.042171 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: 13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -169.654988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.654988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.654988 (E_RNA) where: Base-Base interactions energy: -54.651 where: short stacking energy: -40.715 Base-Backbone interact. energy: -0.786 local terms energy: -114.217157 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -622.515493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.515493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.515493 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -187.911 Base-Backbone interact. energy: -0.228 local terms energy: -222.392025 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -626.102121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.102121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.102121 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -179.111 Base-Backbone interact. energy: -0.575 local terms energy: -214.436856 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -60.883 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: 193 Temperature: 1.000000 Total energy: -587.408006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.408006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408006 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -183.593 Base-Backbone interact. energy: -0.774 local terms energy: -187.827910 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -596.209777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209777 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.736 local terms energy: -226.747376 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -58.463 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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -513.458199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.458199 (E_RNA) where: Base-Base interactions energy: -334.430 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.127 local terms energy: -178.900722 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.800 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -347.870651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.870651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.870651 (E_RNA) where: Base-Base interactions energy: -197.172 where: short stacking energy: -115.411 Base-Backbone interact. energy: 2.007 local terms energy: -152.705475 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -32.966 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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -263.047820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.047820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.047820 (E_RNA) where: Base-Base interactions energy: -127.351 where: short stacking energy: -73.030 Base-Backbone interact. energy: 0.198 local terms energy: -135.895570 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -184.136864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.136864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.136864 (E_RNA) where: Base-Base interactions energy: -63.217 where: short stacking energy: -58.603 Base-Backbone interact. energy: -1.516 local terms energy: -119.404257 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -194.988401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.988401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.988401 (E_RNA) where: Base-Base interactions energy: -63.911 where: short stacking energy: -50.644 Base-Backbone interact. energy: -0.946 local terms energy: -130.131777 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: 6.893 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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -185.379903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.379903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.379903 (E_RNA) where: Base-Base interactions energy: -65.936 where: short stacking energy: -63.746 Base-Backbone interact. energy: -0.380 local terms energy: -119.063725 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -639.870555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.870555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.870555 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -188.755 Base-Backbone interact. energy: 0.287 local terms energy: -209.980532 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -55.579 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -595.207648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.207648 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.102 local terms energy: -203.441086 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -27.458 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -592.478455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478455 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.166 local terms energy: -209.086125 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -526.217571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.217571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.217571 (E_RNA) where: Base-Base interactions energy: -333.648 where: short stacking energy: -140.999 Base-Backbone interact. energy: -0.156 local terms energy: -192.413503 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -488.995481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.995481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.995481 (E_RNA) where: Base-Base interactions energy: -315.679 where: short stacking energy: -147.035 Base-Backbone interact. energy: 3.252 local terms energy: -176.568801 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -351.113102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.113102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.113102 (E_RNA) where: Base-Base interactions energy: -189.741 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.433 local terms energy: -160.938959 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -256.056445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.056445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.056445 (E_RNA) where: Base-Base interactions energy: -108.814 where: short stacking energy: -60.202 Base-Backbone interact. energy: 1.724 local terms energy: -148.966831 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -191.682130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.682130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.682130 (E_RNA) where: Base-Base interactions energy: -65.862 where: short stacking energy: -61.387 Base-Backbone interact. energy: -0.930 local terms energy: -124.889834 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -200.181757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.181757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.181757 (E_RNA) where: Base-Base interactions energy: -64.801 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.432 local terms energy: -134.948913 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -8.586 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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -168.144965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.144965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.144965 (E_RNA) where: Base-Base interactions energy: -47.925 where: short stacking energy: -37.509 Base-Backbone interact. energy: -1.512 local terms energy: -118.707684 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: 4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -658.801540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.801540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.801540 (E_RNA) where: Base-Base interactions energy: -453.333 where: short stacking energy: -198.970 Base-Backbone interact. energy: -0.676 local terms energy: -204.792724 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -60.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -603.537645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.537645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537645 (E_RNA) where: Base-Base interactions energy: -392.773 where: short stacking energy: -185.805 Base-Backbone interact. energy: -0.782 local terms energy: -209.982313 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -611.297594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.297594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.297594 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -184.639 Base-Backbone interact. energy: -0.274 local terms energy: -216.375511 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -52.104 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: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -555.305660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.305660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305660 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.610 local terms energy: -178.495936 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -50.507 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -490.127972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.127972 (E_RNA) where: Base-Base interactions energy: -303.379 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.937 local terms energy: -185.811981 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -354.481806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.481806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.481806 (E_RNA) where: Base-Base interactions energy: -203.473 where: short stacking energy: -104.335 Base-Backbone interact. energy: 2.385 local terms energy: -153.393357 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -28.283 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -253.950550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.950550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.950550 (E_RNA) where: Base-Base interactions energy: -119.383 where: short stacking energy: -77.086 Base-Backbone interact. energy: 1.584 local terms energy: -136.151746 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -225.177216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.177216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.177216 (E_RNA) where: Base-Base interactions energy: -102.001 where: short stacking energy: -59.987 Base-Backbone interact. energy: 0.394 local terms energy: -123.570082 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -171.760422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.760422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.760422 (E_RNA) where: Base-Base interactions energy: -56.618 where: short stacking energy: -42.245 Base-Backbone interact. energy: -0.715 local terms energy: -114.427566 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: 2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -157.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.263389 (E_RNA) where: Base-Base interactions energy: -43.151 where: short stacking energy: -37.660 Base-Backbone interact. energy: 0.440 local terms energy: -114.552582 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: 6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -658.977736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.977736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.977736 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -197.334 Base-Backbone interact. energy: -1.018 local terms energy: -225.351036 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -36.438 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -603.300618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300618 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -178.805 Base-Backbone interact. energy: -1.656 local terms energy: -206.950323 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -609.167427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.167427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167427 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -182.373 Base-Backbone interact. energy: -0.173 local terms energy: -208.896046 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -545.972186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.972186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972186 (E_RNA) where: Base-Base interactions energy: -349.643 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.832 local terms energy: -195.497244 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -498.587827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.587827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.587827 (E_RNA) where: Base-Base interactions energy: -316.324 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.241 local terms energy: -182.023425 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -347.728121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.728121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.728121 (E_RNA) where: Base-Base interactions energy: -201.555 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.612 local terms energy: -145.560386 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -25.772 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -228.178613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.178613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.178613 (E_RNA) where: Base-Base interactions energy: -99.462 where: short stacking energy: -76.966 Base-Backbone interact. energy: 1.836 local terms energy: -130.552869 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -189.047400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.047400 (E_RNA) where: Base-Base interactions energy: -78.132 where: short stacking energy: -62.049 Base-Backbone interact. energy: -1.047 local terms energy: -109.868789 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -11.986 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -190.520694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.520694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.520694 (E_RNA) where: Base-Base interactions energy: -66.290 where: short stacking energy: -61.280 Base-Backbone interact. energy: -0.444 local terms energy: -123.786879 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: 2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -169.011241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.011241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.011241 (E_RNA) where: Base-Base interactions energy: -63.180 where: short stacking energy: -35.306 Base-Backbone interact. energy: 3.270 local terms energy: -109.101681 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: 7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -647.287862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.287862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.287862 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -195.340 Base-Backbone interact. energy: 1.328 local terms energy: -219.053483 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -61.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -598.627041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627041 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.174 local terms energy: -202.505239 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -593.753430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753430 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -190.521 Base-Backbone interact. energy: -0.061 local terms energy: -209.835294 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -60.212 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -535.281671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281671 (E_RNA) where: Base-Base interactions energy: -355.207 where: short stacking energy: -164.247 Base-Backbone interact. energy: 1.049 local terms energy: -181.123957 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -495.286406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.286406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286406 (E_RNA) where: Base-Base interactions energy: -316.542 where: short stacking energy: -142.503 Base-Backbone interact. energy: -0.664 local terms energy: -178.081166 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -27.378 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -356.619507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.619507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.619507 (E_RNA) where: Base-Base interactions energy: -204.998 where: short stacking energy: -105.633 Base-Backbone interact. energy: -1.210 local terms energy: -150.411270 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -206.779719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.779719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.779719 (E_RNA) where: Base-Base interactions energy: -82.742 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.895 local terms energy: -123.142988 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.902 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -200.572383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.572383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.572383 (E_RNA) where: Base-Base interactions energy: -72.277 where: short stacking energy: -65.799 Base-Backbone interact. energy: -1.402 local terms energy: -126.893539 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -202.233824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.233824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.233824 (E_RNA) where: Base-Base interactions energy: -80.298 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.517 local terms energy: -121.418795 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -158.383538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.383538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.383538 (E_RNA) where: Base-Base interactions energy: -55.955 where: short stacking energy: -53.532 Base-Backbone interact. energy: 1.565 local terms energy: -103.993081 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: 9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -647.701085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.701085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.701085 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -189.718 Base-Backbone interact. energy: -1.917 local terms energy: -216.571885 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -30.468 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: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -643.442353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.442353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.442353 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -182.856 Base-Backbone interact. energy: -0.542 local terms energy: -219.670430 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -61.526 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -590.797877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797877 (E_RNA) where: Base-Base interactions energy: -372.716 where: short stacking energy: -181.161 Base-Backbone interact. energy: -0.992 local terms energy: -217.089898 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -555.770379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.770379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.770379 (E_RNA) where: Base-Base interactions energy: -352.953 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.945 local terms energy: -201.872351 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -482.454374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.454374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.454374 (E_RNA) where: Base-Base interactions energy: -302.016 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.111 local terms energy: -180.327627 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -39.982 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -360.549966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.549966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.549966 (E_RNA) where: Base-Base interactions energy: -208.756 where: short stacking energy: -108.338 Base-Backbone interact. energy: 2.411 local terms energy: -154.204680 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -225.164345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.164345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.164345 (E_RNA) where: Base-Base interactions energy: -100.132 where: short stacking energy: -52.695 Base-Backbone interact. energy: -0.640 local terms energy: -124.392989 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: 5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -206.216396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.216396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216396 (E_RNA) where: Base-Base interactions energy: -73.544 where: short stacking energy: -62.813 Base-Backbone interact. energy: -0.821 local terms energy: -131.851750 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -197.394783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.394783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.394783 (E_RNA) where: Base-Base interactions energy: -75.536 where: short stacking energy: -34.927 Base-Backbone interact. energy: -0.653 local terms energy: -121.205613 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: 2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -166.317325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.317325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.317325 (E_RNA) where: Base-Base interactions energy: -47.218 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.834 local terms energy: -118.265010 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: 8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -666.738187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.738187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.738187 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -195.973 Base-Backbone interact. energy: -0.594 local terms energy: -226.121596 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -638.745921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.745921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.745921 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -194.900 Base-Backbone interact. energy: -0.704 local terms energy: -222.084740 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -567.123784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123784 (E_RNA) where: Base-Base interactions energy: -357.145 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.735 local terms energy: -209.243469 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -544.514810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.514810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514810 (E_RNA) where: Base-Base interactions energy: -367.111 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.203 local terms energy: -177.201012 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -27.609 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -512.957658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.957658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.957658 (E_RNA) where: Base-Base interactions energy: -328.735 where: short stacking energy: -135.567 Base-Backbone interact. energy: 0.505 local terms energy: -184.727176 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -38.413 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -357.897827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.897827 (E_RNA) where: Base-Base interactions energy: -185.656 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.283 local terms energy: -171.959287 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -31.251 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -242.326077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.326077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.326077 (E_RNA) where: Base-Base interactions energy: -94.568 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.834 local terms energy: -146.924363 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -20.751 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -247.859847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.859847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.859847 (E_RNA) where: Base-Base interactions energy: -106.205 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.615 local terms energy: -141.039479 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -181.443766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.443766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.443766 (E_RNA) where: Base-Base interactions energy: -84.317 where: short stacking energy: -41.793 Base-Backbone interact. energy: -1.107 local terms energy: -96.020034 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: 15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -170.790058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.790058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.790058 (E_RNA) where: Base-Base interactions energy: -54.771 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.981 local terms energy: -115.038087 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -16.186 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -656.741945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.741945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.741945 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -190.921 Base-Backbone interact. energy: -3.083 local terms energy: -218.629667 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -621.778102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.778102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.778102 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -180.253 Base-Backbone interact. energy: 0.229 local terms energy: -210.138050 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -557.592671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592671 (E_RNA) where: Base-Base interactions energy: -354.299 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.784 local terms energy: -202.509224 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -55.007 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: 200 Temperature: 1.050000 Total energy: -570.719196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719196 (E_RNA) where: Base-Base interactions energy: -382.421 where: short stacking energy: -183.911 Base-Backbone interact. energy: -0.063 local terms energy: -188.235306 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -563.564853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564853 (E_RNA) where: Base-Base interactions energy: -364.059 where: short stacking energy: -160.318 Base-Backbone interact. energy: -1.822 local terms energy: -197.683338 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -28.811 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -318.768762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.768762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.768762 (E_RNA) where: Base-Base interactions energy: -159.241 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.246 local terms energy: -159.282409 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -278.815953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.815953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.815953 (E_RNA) where: Base-Base interactions energy: -118.359 where: short stacking energy: -77.007 Base-Backbone interact. energy: -0.305 local terms energy: -160.151594 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -13.458 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -225.953781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.953781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.953781 (E_RNA) where: Base-Base interactions energy: -107.494 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.661 local terms energy: -117.798289 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -189.126483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.126483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.126483 (E_RNA) where: Base-Base interactions energy: -69.845 where: short stacking energy: -58.700 Base-Backbone interact. energy: -1.972 local terms energy: -117.309905 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -186.860158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.860158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.860158 (E_RNA) where: Base-Base interactions energy: -79.933 where: short stacking energy: -42.812 Base-Backbone interact. energy: -0.272 local terms energy: -106.654974 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: 11.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -655.009695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.009695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.009695 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -199.575 Base-Backbone interact. energy: -0.844 local terms energy: -213.974675 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -619.781453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.781453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.781453 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -191.457 Base-Backbone interact. energy: -0.422 local terms energy: -226.487187 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -34.866 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -553.744743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744743 (E_RNA) where: Base-Base interactions energy: -358.573 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.407 local terms energy: -194.764246 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -50.239 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -582.820775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820775 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -181.979 Base-Backbone interact. energy: -1.481 local terms energy: -192.690958 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -55.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -553.391632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.391632 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -166.286 Base-Backbone interact. energy: -1.658 local terms energy: -187.441392 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -54.841 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -358.942925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.942925 (E_RNA) where: Base-Base interactions energy: -204.222 where: short stacking energy: -106.179 Base-Backbone interact. energy: 2.215 local terms energy: -156.935341 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -12.227 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -280.539469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.539469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539469 (E_RNA) where: Base-Base interactions energy: -133.753 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.255 local terms energy: -146.530836 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -17.215 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -228.490491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.490491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.490491 (E_RNA) where: Base-Base interactions energy: -106.625 where: short stacking energy: -64.900 Base-Backbone interact. energy: 0.801 local terms energy: -122.666719 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -172.903996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.903996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.903996 (E_RNA) where: Base-Base interactions energy: -51.774 where: short stacking energy: -44.792 Base-Backbone interact. energy: -2.007 local terms energy: -119.122868 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -18.115 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -227.611472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.611472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.611472 (E_RNA) where: Base-Base interactions energy: -112.612 where: short stacking energy: -57.661 Base-Backbone interact. energy: -0.449 local terms energy: -114.550930 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: 7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -639.654893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.654893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.654893 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -204.001 Base-Backbone interact. energy: -0.116 local terms energy: -218.172604 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -633.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.780977 (E_RNA) where: Base-Base interactions energy: -424.117 where: short stacking energy: -180.453 Base-Backbone interact. energy: 1.272 local terms energy: -210.936682 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -57.406 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -546.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.067489 (E_RNA) where: Base-Base interactions energy: -354.202 where: short stacking energy: -175.246 Base-Backbone interact. energy: 0.630 local terms energy: -192.495885 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -537.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652100 (E_RNA) where: Base-Base interactions energy: -341.284 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.126 local terms energy: -196.242670 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -546.251769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.251769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251769 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -163.810 Base-Backbone interact. energy: -2.163 local terms energy: -187.523813 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -53.115 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -342.778116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.778116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.778116 (E_RNA) where: Base-Base interactions energy: -184.890 where: short stacking energy: -100.258 Base-Backbone interact. energy: -0.475 local terms energy: -157.412936 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -285.765154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.765154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.765154 (E_RNA) where: Base-Base interactions energy: -146.013 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.567 local terms energy: -139.185256 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -199.590614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.590614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.590614 (E_RNA) where: Base-Base interactions energy: -69.102 where: short stacking energy: -65.981 Base-Backbone interact. energy: 1.807 local terms energy: -132.295509 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -229.003678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.003678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.003678 (E_RNA) where: Base-Base interactions energy: -95.259 where: short stacking energy: -56.966 Base-Backbone interact. energy: 0.414 local terms energy: -134.158118 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.644 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -158.204872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.204872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.204872 (E_RNA) where: Base-Base interactions energy: -40.037 where: short stacking energy: -34.557 Base-Backbone interact. energy: -1.736 local terms energy: -116.431902 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: 11.937 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -643.933718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.933718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.933718 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -188.744 Base-Backbone interact. energy: -0.415 local terms energy: -222.112202 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -65.908 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -633.742130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.742130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.742130 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -195.397 Base-Backbone interact. energy: -0.837 local terms energy: -214.548418 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -547.666880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666880 (E_RNA) where: Base-Base interactions energy: -344.266 where: short stacking energy: -159.831 Base-Backbone interact. energy: -1.098 local terms energy: -202.302935 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -563.932818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932818 (E_RNA) where: Base-Base interactions energy: -378.546 where: short stacking energy: -183.869 Base-Backbone interact. energy: -0.545 local terms energy: -184.842167 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -53.124 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: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -525.557149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.557149 (E_RNA) where: Base-Base interactions energy: -336.679 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.646 local terms energy: -188.232226 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -26.186 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -364.616571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.616571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.616571 (E_RNA) where: Base-Base interactions energy: -199.532 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.051 local terms energy: -165.034355 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -289.152504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.152504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.152504 (E_RNA) where: Base-Base interactions energy: -167.829 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.074 local terms energy: -121.249341 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -254.145743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.145743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.145743 (E_RNA) where: Base-Base interactions energy: -133.556 where: short stacking energy: -82.935 Base-Backbone interact. energy: 5.574 local terms energy: -126.163311 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -14.567 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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -178.241658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.241658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.241658 (E_RNA) where: Base-Base interactions energy: -57.644 where: short stacking energy: -45.071 Base-Backbone interact. energy: -0.250 local terms energy: -120.347664 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: 4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -163.389294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.389294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.389294 (E_RNA) where: Base-Base interactions energy: -54.300 where: short stacking energy: -45.131 Base-Backbone interact. energy: -2.140 local terms energy: -106.949914 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: 4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -648.438748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.438748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.438748 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -197.928 Base-Backbone interact. energy: 0.079 local terms energy: -232.605859 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -69.304 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: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -624.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.128355 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -189.485 Base-Backbone interact. energy: -0.524 local terms energy: -198.222555 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -577.045637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.045637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045637 (E_RNA) where: Base-Base interactions energy: -380.397 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.855 local terms energy: -195.794499 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -51.760 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -545.114689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114689 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -163.152 Base-Backbone interact. energy: 0.239 local terms energy: -187.538713 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -559.570831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570831 (E_RNA) where: Base-Base interactions energy: -366.461 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.183 local terms energy: -192.926106 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -397.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.251964 (E_RNA) where: Base-Base interactions energy: -234.625 where: short stacking energy: -108.388 Base-Backbone interact. energy: -1.465 local terms energy: -161.161987 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -313.226274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.226274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226274 (E_RNA) where: Base-Base interactions energy: -180.559 where: short stacking energy: -95.001 Base-Backbone interact. energy: -1.735 local terms energy: -130.932213 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -202.621234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.621234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.621234 (E_RNA) where: Base-Base interactions energy: -86.991 where: short stacking energy: -45.756 Base-Backbone interact. energy: -1.517 local terms energy: -114.113098 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -176.510190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.510190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.510190 (E_RNA) where: Base-Base interactions energy: -55.992 where: short stacking energy: -35.953 Base-Backbone interact. energy: -2.060 local terms energy: -118.458434 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: 10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -168.720485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.720485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.720485 (E_RNA) where: Base-Base interactions energy: -57.648 where: short stacking energy: -49.813 Base-Backbone interact. energy: -1.419 local terms energy: -109.653412 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: 4.582 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: 205 Temperature: 0.900000 Total energy: -651.062467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.062467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.062467 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -204.952 Base-Backbone interact. energy: -1.406 local terms energy: -225.209016 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -628.953419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.953419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.953419 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -180.479 Base-Backbone interact. energy: -0.080 local terms energy: -208.378982 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -571.872525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872525 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -165.684 Base-Backbone interact. energy: 1.645 local terms energy: -201.237860 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -48.837 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: 205 Temperature: 1.050000 Total energy: -549.797932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797932 (E_RNA) where: Base-Base interactions energy: -349.488 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.206 local terms energy: -200.103917 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -44.506 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -529.312671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.312671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.312671 (E_RNA) where: Base-Base interactions energy: -334.408 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.320 local terms energy: -194.584686 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -52.211 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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -414.977616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.977616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.977616 (E_RNA) where: Base-Base interactions energy: -240.517 where: short stacking energy: -101.312 Base-Backbone interact. energy: -0.183 local terms energy: -174.277548 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -309.109273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.109273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.109273 (E_RNA) where: Base-Base interactions energy: -157.659 where: short stacking energy: -76.723 Base-Backbone interact. energy: -1.092 local terms energy: -150.358857 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -257.375570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.375570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.375570 (E_RNA) where: Base-Base interactions energy: -126.431 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.700 local terms energy: -130.244104 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -190.223331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.223331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.223331 (E_RNA) where: Base-Base interactions energy: -71.482 where: short stacking energy: -56.381 Base-Backbone interact. energy: -0.688 local terms energy: -118.053375 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: 1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -161.834012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.834012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.834012 (E_RNA) where: Base-Base interactions energy: -47.569 where: short stacking energy: -39.733 Base-Backbone interact. energy: -0.312 local terms energy: -113.952337 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -0.775 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: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -645.622705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.622705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.622705 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -181.758 Base-Backbone interact. energy: -0.017 local terms energy: -217.341141 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -627.485848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.485848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.485848 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -186.213 Base-Backbone interact. energy: -1.345 local terms energy: -227.450772 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -36.775 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -575.695573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695573 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.795 local terms energy: -212.715753 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -539.752448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.752448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.752448 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -156.368 Base-Backbone interact. energy: 1.437 local terms energy: -194.656303 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -48.133 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -558.720466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720466 (E_RNA) where: Base-Base interactions energy: -353.227 where: short stacking energy: -176.483 Base-Backbone interact. energy: -1.322 local terms energy: -204.170742 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -384.532259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.532259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.532259 (E_RNA) where: Base-Base interactions energy: -220.123 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.862 local terms energy: -163.546976 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -22.871 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: 206 Temperature: 1.200000 Total energy: -373.520555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.520555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.520555 (E_RNA) where: Base-Base interactions energy: -206.280 where: short stacking energy: -99.626 Base-Backbone interact. energy: -1.145 local terms energy: -166.095477 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -27.531 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -235.597498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.597498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.597498 (E_RNA) where: Base-Base interactions energy: -106.436 where: short stacking energy: -64.091 Base-Backbone interact. energy: 0.927 local terms energy: -130.088571 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -191.302668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.302668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.302668 (E_RNA) where: Base-Base interactions energy: -79.017 where: short stacking energy: -61.470 Base-Backbone interact. energy: 2.771 local terms energy: -115.056923 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -156.705311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.705311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.705311 (E_RNA) where: Base-Base interactions energy: -34.069 where: short stacking energy: -31.130 Base-Backbone interact. energy: -0.608 local terms energy: -122.028290 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: 9.509 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -652.619988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.619988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.619988 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -183.343 Base-Backbone interact. energy: -0.238 local terms energy: -217.771935 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -591.831244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831244 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -179.836 Base-Backbone interact. energy: 0.750 local terms energy: -203.291260 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -53.412 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: 207 Temperature: 1.000000 Total energy: -631.568326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.568326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.568326 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -192.497 Base-Backbone interact. energy: -0.645 local terms energy: -216.963475 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -549.407651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.407651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407651 (E_RNA) where: Base-Base interactions energy: -338.907 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.914 local terms energy: -209.586412 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -507.711223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.711223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.711223 (E_RNA) where: Base-Base interactions energy: -327.501 where: short stacking energy: -155.014 Base-Backbone interact. energy: 1.836 local terms energy: -182.046230 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.633 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -427.831057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.831057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.831057 (E_RNA) where: Base-Base interactions energy: -244.654 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.036 local terms energy: -183.141076 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -33.575 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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -407.593679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.593679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.593679 (E_RNA) where: Base-Base interactions energy: -250.912 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.258 local terms energy: -156.422712 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -28.758 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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -241.036035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.036035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.036035 (E_RNA) where: Base-Base interactions energy: -107.758 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.621 local terms energy: -132.657309 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -161.427928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.427928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.427928 (E_RNA) where: Base-Base interactions energy: -46.869 where: short stacking energy: -44.751 Base-Backbone interact. energy: 0.127 local terms energy: -114.686078 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: 6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -163.155739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.155739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.155739 (E_RNA) where: Base-Base interactions energy: -46.595 where: short stacking energy: -41.087 Base-Backbone interact. energy: 0.281 local terms energy: -116.841043 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -655.140521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.140521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.140521 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -200.010 Base-Backbone interact. energy: -0.666 local terms energy: -224.273149 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -56.633 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -590.687732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687732 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.687 local terms energy: -196.096493 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.164 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -619.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.211886 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -184.690 Base-Backbone interact. energy: -0.923 local terms energy: -204.928240 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -550.146388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.146388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.146388 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.161 local terms energy: -198.632710 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -521.895851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.895851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.895851 (E_RNA) where: Base-Base interactions energy: -331.897 where: short stacking energy: -164.668 Base-Backbone interact. energy: 0.617 local terms energy: -190.616655 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -49.724 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -398.007754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.007754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.007754 (E_RNA) where: Base-Base interactions energy: -233.192 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.602 local terms energy: -164.213410 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -447.127580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.127580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.127580 (E_RNA) where: Base-Base interactions energy: -272.837 where: short stacking energy: -133.499 Base-Backbone interact. energy: -2.916 local terms energy: -171.375275 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -36.384 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -196.960339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.960339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.960339 (E_RNA) where: Base-Base interactions energy: -80.718 where: short stacking energy: -55.820 Base-Backbone interact. energy: 0.166 local terms energy: -116.408310 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -4.454 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: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -211.524427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.524427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.524427 (E_RNA) where: Base-Base interactions energy: -100.566 where: short stacking energy: -54.281 Base-Backbone interact. energy: -1.269 local terms energy: -109.688931 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: 2.182 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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -182.371872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.371872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.371872 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -57.901 Base-Backbone interact. energy: -1.135 local terms energy: -110.255921 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -14.664 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -652.565614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.565614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.565614 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -195.720 Base-Backbone interact. energy: -0.511 local terms energy: -215.389750 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -627.894043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.894043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.894043 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -196.758 Base-Backbone interact. energy: -0.797 local terms energy: -218.317279 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -587.120809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.120809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.120809 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.226 local terms energy: -186.059175 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -566.915830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915830 (E_RNA) where: Base-Base interactions energy: -373.384 where: short stacking energy: -180.880 Base-Backbone interact. energy: 0.156 local terms energy: -193.687819 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -60.348 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: 209 Temperature: 1.100000 Total energy: -525.685742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.685742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685742 (E_RNA) where: Base-Base interactions energy: -324.223 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.218 local terms energy: -201.244739 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -446.402930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.402930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.402930 (E_RNA) where: Base-Base interactions energy: -275.299 where: short stacking energy: -137.356 Base-Backbone interact. energy: -0.370 local terms energy: -170.733562 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -387.818814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.818814 (E_RNA) where: Base-Base interactions energy: -224.762 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.407 local terms energy: -162.650261 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -25.917 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -213.712559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.712559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.712559 (E_RNA) where: Base-Base interactions energy: -92.576 where: short stacking energy: -51.360 Base-Backbone interact. energy: 1.531 local terms energy: -122.667693 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -174.686949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.686949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.686949 (E_RNA) where: Base-Base interactions energy: -59.076 where: short stacking energy: -52.504 Base-Backbone interact. energy: -0.607 local terms energy: -115.003718 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -156.030821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.030821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.030821 (E_RNA) where: Base-Base interactions energy: -52.448 where: short stacking energy: -33.152 Base-Backbone interact. energy: -0.599 local terms energy: -102.983975 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: 11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -623.906634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.906634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.906634 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -184.598 Base-Backbone interact. energy: -2.654 local terms energy: -219.784596 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -641.128510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.128510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.128510 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -182.448 Base-Backbone interact. energy: 1.598 local terms energy: -222.787281 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -574.906060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906060 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.145 local terms energy: -205.506159 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -52.445 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -563.598393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598393 (E_RNA) where: Base-Base interactions energy: -353.305 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.328 local terms energy: -209.965234 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -496.382516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.382516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.382516 (E_RNA) where: Base-Base interactions energy: -314.171 where: short stacking energy: -143.331 Base-Backbone interact. energy: -1.415 local terms energy: -180.796560 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -465.608006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.608006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.608006 (E_RNA) where: Base-Base interactions energy: -290.019 where: short stacking energy: -139.255 Base-Backbone interact. energy: -1.712 local terms energy: -173.877215 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -354.018559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.018559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.018559 (E_RNA) where: Base-Base interactions energy: -225.092 where: short stacking energy: -102.633 Base-Backbone interact. energy: 0.686 local terms energy: -129.613317 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -210.205796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.205796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.205796 (E_RNA) where: Base-Base interactions energy: -98.200 where: short stacking energy: -73.401 Base-Backbone interact. energy: -0.313 local terms energy: -111.692471 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.826 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -178.120506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.120506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.120506 (E_RNA) where: Base-Base interactions energy: -59.695 where: short stacking energy: -43.554 Base-Backbone interact. energy: 2.087 local terms energy: -120.511877 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: 4.513 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -190.573882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.573882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.573882 (E_RNA) where: Base-Base interactions energy: -75.544 where: short stacking energy: -60.805 Base-Backbone interact. energy: -0.504 local terms energy: -114.525563 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -9.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -638.217415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.217415 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -184.125 Base-Backbone interact. energy: 0.938 local terms energy: -217.832368 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -642.814030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.814030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.814030 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -188.008 Base-Backbone interact. energy: -0.461 local terms energy: -201.609956 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -55.050 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: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -570.338555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.338555 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -164.531 Base-Backbone interact. energy: -1.473 local terms energy: -205.074194 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -51.453 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -567.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692411 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -163.649 Base-Backbone interact. energy: -1.485 local terms energy: -211.679190 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -498.902026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.902026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.902026 (E_RNA) where: Base-Base interactions energy: -325.283 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.211 local terms energy: -173.408170 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -441.172245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.172245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.172245 (E_RNA) where: Base-Base interactions energy: -267.256 where: short stacking energy: -121.793 Base-Backbone interact. energy: 0.499 local terms energy: -174.415092 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -305.585620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.585620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.585620 (E_RNA) where: Base-Base interactions energy: -161.236 where: short stacking energy: -85.448 Base-Backbone interact. energy: -1.257 local terms energy: -143.093134 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -260.104402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.104402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.104402 (E_RNA) where: Base-Base interactions energy: -128.097 where: short stacking energy: -72.132 Base-Backbone interact. energy: -0.361 local terms energy: -131.646622 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -194.899582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.899582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.899582 (E_RNA) where: Base-Base interactions energy: -59.604 where: short stacking energy: -42.589 Base-Backbone interact. energy: -0.902 local terms energy: -134.392937 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -161.767133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.767133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.767133 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -46.510 Base-Backbone interact. energy: -1.099 local terms energy: -110.671443 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -644.744947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.744947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.744947 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.791 local terms energy: -222.643881 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -609.501322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.501322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.501322 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -185.341 Base-Backbone interact. energy: -0.889 local terms energy: -215.801446 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -593.956883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956883 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -181.858 Base-Backbone interact. energy: -0.559 local terms energy: -206.120172 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -559.336205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.336205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336205 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -159.298 Base-Backbone interact. energy: -1.216 local terms energy: -194.522656 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -507.812734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.812734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.812734 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.203 local terms energy: -183.718123 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -432.960260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.960260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.960260 (E_RNA) where: Base-Base interactions energy: -285.048 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.077 local terms energy: -147.835311 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -283.423925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.423925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.423925 (E_RNA) where: Base-Base interactions energy: -155.361 where: short stacking energy: -70.596 Base-Backbone interact. energy: -1.593 local terms energy: -126.469912 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -253.807896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.807896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.807896 (E_RNA) where: Base-Base interactions energy: -112.916 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.471 local terms energy: -140.420315 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -176.095522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.095522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.095522 (E_RNA) where: Base-Base interactions energy: -54.770 where: short stacking energy: -52.082 Base-Backbone interact. energy: -0.568 local terms energy: -120.757381 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -0.158 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -191.581597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.581597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.581597 (E_RNA) where: Base-Base interactions energy: -81.936 where: short stacking energy: -42.973 Base-Backbone interact. energy: 0.118 local terms energy: -109.763655 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: 1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -655.040425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.040425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.040425 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -195.163 Base-Backbone interact. energy: -0.719 local terms energy: -211.643029 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -58.324 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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -613.008170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.008170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.008170 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -178.614 Base-Backbone interact. energy: -1.005 local terms energy: -206.800257 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -596.173803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173803 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -179.459 Base-Backbone interact. energy: -1.301 local terms energy: -204.508486 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -553.762047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762047 (E_RNA) where: Base-Base interactions energy: -366.194 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.267 local terms energy: -187.300527 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -514.438131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.438131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.438131 (E_RNA) where: Base-Base interactions energy: -334.953 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.181 local terms energy: -179.303788 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -449.825607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.825607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.825607 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -123.435 Base-Backbone interact. energy: -0.229 local terms energy: -178.700233 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -37.496 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: 213 Temperature: 1.200000 Total energy: -283.564470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.564470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.564470 (E_RNA) where: Base-Base interactions energy: -127.828 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.646 local terms energy: -155.089715 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -208.925919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.925919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.925919 (E_RNA) where: Base-Base interactions energy: -77.994 where: short stacking energy: -52.729 Base-Backbone interact. energy: 0.309 local terms energy: -131.240439 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: 6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -184.785088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.785088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.785088 (E_RNA) where: Base-Base interactions energy: -61.897 where: short stacking energy: -37.475 Base-Backbone interact. energy: 3.115 local terms energy: -126.003376 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: 4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -173.046823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.046823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.046823 (E_RNA) where: Base-Base interactions energy: -62.052 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.776 local terms energy: -110.218483 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -5.477 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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -650.262411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.262411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.262411 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -191.002 Base-Backbone interact. energy: -0.982 local terms energy: -211.692701 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -58.049 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: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -624.372068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.372068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.372068 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -182.346 Base-Backbone interact. energy: 1.395 local terms energy: -208.121567 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -589.211692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.211692 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -160.860 Base-Backbone interact. energy: -1.076 local terms energy: -202.425075 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -534.296341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.296341 (E_RNA) where: Base-Base interactions energy: -338.386 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.065 local terms energy: -195.845209 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -47.002 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -516.126092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126092 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.355 local terms energy: -196.961828 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -47.185 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: 214 Temperature: 1.150000 Total energy: -436.592564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.592564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.592564 (E_RNA) where: Base-Base interactions energy: -244.554 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.968 local terms energy: -191.069649 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -41.724 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: 214 Temperature: 1.200000 Total energy: -291.199915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.199915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.199915 (E_RNA) where: Base-Base interactions energy: -140.402 where: short stacking energy: -80.609 Base-Backbone interact. energy: -0.527 local terms energy: -150.271039 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -178.263617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.263617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.263617 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -64.896 Base-Backbone interact. energy: 0.969 local terms energy: -113.398269 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: 5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -164.638632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.638632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.638632 (E_RNA) where: Base-Base interactions energy: -53.180 where: short stacking energy: -41.642 Base-Backbone interact. energy: 0.132 local terms energy: -111.590954 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: 7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -200.568957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.568957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.568957 (E_RNA) where: Base-Base interactions energy: -75.150 where: short stacking energy: -48.805 Base-Backbone interact. energy: -0.562 local terms energy: -124.856845 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -639.700853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.700853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.700853 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -183.487 Base-Backbone interact. energy: -0.962 local terms energy: -217.565461 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -618.605503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.605503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.605503 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -181.684 Base-Backbone interact. energy: -0.988 local terms energy: -212.740045 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -588.491678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.491678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491678 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -187.708 Base-Backbone interact. energy: -0.609 local terms energy: -201.072116 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -521.425553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.425553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.425553 (E_RNA) where: Base-Base interactions energy: -325.251 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.260 local terms energy: -195.913974 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -515.574617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.574617 (E_RNA) where: Base-Base interactions energy: -314.953 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.595 local terms energy: -200.026478 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -46.360 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -475.391755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.391755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.391755 (E_RNA) where: Base-Base interactions energy: -299.702 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.438 local terms energy: -175.252155 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -293.495468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.495468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.495468 (E_RNA) where: Base-Base interactions energy: -163.118 where: short stacking energy: -86.136 Base-Backbone interact. energy: 0.083 local terms energy: -130.461012 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -188.229525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.229525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.229525 (E_RNA) where: Base-Base interactions energy: -60.684 where: short stacking energy: -40.702 Base-Backbone interact. energy: 0.069 local terms energy: -127.614750 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -192.457545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.457545 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -45.504 Base-Backbone interact. energy: 0.372 local terms energy: -130.240979 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -171.298126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.298126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.298126 (E_RNA) where: Base-Base interactions energy: -64.963 where: short stacking energy: -38.540 Base-Backbone interact. energy: 2.497 local terms energy: -108.831527 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: 4.215 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -656.100646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.100646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.100646 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -188.236 Base-Backbone interact. energy: -1.498 local terms energy: -226.742421 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -57.449 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: 216 Temperature: 0.950000 Total energy: -627.576568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.576568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.576568 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -180.079 Base-Backbone interact. energy: 0.498 local terms energy: -235.799001 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -596.800563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.800563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.800563 (E_RNA) where: Base-Base interactions energy: -381.745 where: short stacking energy: -176.971 Base-Backbone interact. energy: -1.417 local terms energy: -213.638899 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -63.828 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: 216 Temperature: 1.050000 Total energy: -530.386105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.386105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.386105 (E_RNA) where: Base-Base interactions energy: -339.908 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.078 local terms energy: -190.400254 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -48.385 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -459.216230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.216230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.216230 (E_RNA) where: Base-Base interactions energy: -292.659 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.871 local terms energy: -165.686486 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -463.957648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.957648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.957648 (E_RNA) where: Base-Base interactions energy: -290.452 where: short stacking energy: -130.628 Base-Backbone interact. energy: 3.688 local terms energy: -177.194039 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -341.752880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.752880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.752880 (E_RNA) where: Base-Base interactions energy: -194.677 where: short stacking energy: -96.583 Base-Backbone interact. energy: 0.575 local terms energy: -147.650699 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -187.554698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.554698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.554698 (E_RNA) where: Base-Base interactions energy: -73.438 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.164 local terms energy: -113.952279 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -188.510733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.510733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.510733 (E_RNA) where: Base-Base interactions energy: -72.458 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.314 local terms energy: -115.738620 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -158.638928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.638928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.638928 (E_RNA) where: Base-Base interactions energy: -59.030 where: short stacking energy: -57.018 Base-Backbone interact. energy: 2.527 local terms energy: -102.136113 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -649.581149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.581149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.581149 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -189.756 Base-Backbone interact. energy: -0.541 local terms energy: -217.037104 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -621.319036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.319036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319036 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -189.591 Base-Backbone interact. energy: -0.536 local terms energy: -201.608795 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.524952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524952 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.185 local terms energy: -211.914069 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -58.590 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -545.852720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852720 (E_RNA) where: Base-Base interactions energy: -340.595 where: short stacking energy: -163.578 Base-Backbone interact. energy: 0.750 local terms energy: -206.008146 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -478.969514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.969514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.969514 (E_RNA) where: Base-Base interactions energy: -281.512 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.440 local terms energy: -197.016819 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -46.287 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -468.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778135 (E_RNA) where: Base-Base interactions energy: -290.012 where: short stacking energy: -136.758 Base-Backbone interact. energy: -3.044 local terms energy: -175.722168 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -31.553 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: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -341.040112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.040112 (E_RNA) where: Base-Base interactions energy: -179.931 where: short stacking energy: -101.298 Base-Backbone interact. energy: 0.697 local terms energy: -161.806220 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -190.763923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.763923 (E_RNA) where: Base-Base interactions energy: -58.745 where: short stacking energy: -51.153 Base-Backbone interact. energy: -1.089 local terms energy: -130.929543 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -197.810381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.810381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.810381 (E_RNA) where: Base-Base interactions energy: -71.547 where: short stacking energy: -64.399 Base-Backbone interact. energy: 1.086 local terms energy: -127.349071 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -6.653 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -168.347901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.347901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.347901 (E_RNA) where: Base-Base interactions energy: -57.550 where: short stacking energy: -52.874 Base-Backbone interact. energy: -0.144 local terms energy: -110.654657 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -640.871855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.871855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.871855 (E_RNA) where: Base-Base interactions energy: -421.874 where: short stacking energy: -182.267 Base-Backbone interact. energy: -1.032 local terms energy: -217.965654 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -614.558613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.558613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.558613 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -179.730 Base-Backbone interact. energy: 1.462 local terms energy: -209.457785 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.249449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249449 (E_RNA) where: Base-Base interactions energy: -377.640 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.541 local terms energy: -216.067849 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -62.928 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: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -523.759724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.759724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.759724 (E_RNA) where: Base-Base interactions energy: -327.255 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.270 local terms energy: -196.234723 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -43.909 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: 218 Temperature: 1.100000 Total energy: -479.972516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.972516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.972516 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -148.528 Base-Backbone interact. energy: 1.340 local terms energy: -167.859991 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -41.674 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -459.828482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.828482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.828482 (E_RNA) where: Base-Base interactions energy: -277.885 where: short stacking energy: -128.015 Base-Backbone interact. energy: -0.449 local terms energy: -181.493649 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -36.698 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -326.224987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.224987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.224987 (E_RNA) where: Base-Base interactions energy: -175.295 where: short stacking energy: -98.520 Base-Backbone interact. energy: -0.473 local terms energy: -150.457457 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -206.311425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.311425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.311425 (E_RNA) where: Base-Base interactions energy: -79.087 where: short stacking energy: -52.102 Base-Backbone interact. energy: -1.741 local terms energy: -125.483264 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: 1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -181.716596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.716596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.716596 (E_RNA) where: Base-Base interactions energy: -71.857 where: short stacking energy: -46.028 Base-Backbone interact. energy: 2.146 local terms energy: -112.004874 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: 3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -186.468210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.468210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.468210 (E_RNA) where: Base-Base interactions energy: -84.275 where: short stacking energy: -51.868 Base-Backbone interact. energy: -0.468 local terms energy: -101.725163 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -658.644275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.644275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.644275 (E_RNA) where: Base-Base interactions energy: -453.392 where: short stacking energy: -209.795 Base-Backbone interact. energy: -1.309 local terms energy: -203.942854 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -618.233297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.233297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.233297 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -183.791 Base-Backbone interact. energy: 1.729 local terms energy: -204.217747 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -618.849058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.849058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.849058 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -189.023 Base-Backbone interact. energy: -0.691 local terms energy: -218.026842 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -531.527355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.527355 (E_RNA) where: Base-Base interactions energy: -346.914 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.405 local terms energy: -184.208455 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -47.151 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: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -499.572097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.572097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.572097 (E_RNA) where: Base-Base interactions energy: -324.307 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.525 local terms energy: -174.740273 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -428.183550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.183550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.183550 (E_RNA) where: Base-Base interactions energy: -254.932 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.365 local terms energy: -172.886708 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -281.153695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.153695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.153695 (E_RNA) where: Base-Base interactions energy: -145.303 where: short stacking energy: -71.933 Base-Backbone interact. energy: 1.052 local terms energy: -136.903060 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -12.471 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -274.762945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.762945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.762945 (E_RNA) where: Base-Base interactions energy: -143.395 where: short stacking energy: -63.743 Base-Backbone interact. energy: -1.672 local terms energy: -129.695687 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -182.298421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.298421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.298421 (E_RNA) where: Base-Base interactions energy: -77.288 where: short stacking energy: -50.420 Base-Backbone interact. energy: 2.033 local terms energy: -107.043424 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -175.344027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.344027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.344027 (E_RNA) where: Base-Base interactions energy: -61.367 where: short stacking energy: -56.254 Base-Backbone interact. energy: 3.479 local terms energy: -117.456364 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -632.495470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.495470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.495470 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -196.250 Base-Backbone interact. energy: -1.134 local terms energy: -219.798336 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -63.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -632.545539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.545539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.545539 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -188.377 Base-Backbone interact. energy: -1.666 local terms energy: -197.541576 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -60.165 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -644.442441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.442441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.442441 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -194.817 Base-Backbone interact. energy: -1.112 local terms energy: -235.092442 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -528.319131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.319131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.319131 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -136.346 Base-Backbone interact. energy: -0.795 local terms energy: -172.767884 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -476.360978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.360978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.360978 (E_RNA) where: Base-Base interactions energy: -301.364 where: short stacking energy: -140.952 Base-Backbone interact. energy: 0.072 local terms energy: -175.068561 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -490.550066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.550066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.550066 (E_RNA) where: Base-Base interactions energy: -304.746 where: short stacking energy: -140.553 Base-Backbone interact. energy: 0.724 local terms energy: -186.527423 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -310.802609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.802609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.802609 (E_RNA) where: Base-Base interactions energy: -173.164 where: short stacking energy: -84.427 Base-Backbone interact. energy: -1.076 local terms energy: -136.562908 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -292.300338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.300338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.300338 (E_RNA) where: Base-Base interactions energy: -146.180 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.559 local terms energy: -145.560612 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -10.531 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: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -188.125371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.125371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.125371 (E_RNA) where: Base-Base interactions energy: -91.619 where: short stacking energy: -65.296 Base-Backbone interact. energy: -0.892 local terms energy: -95.613989 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: 7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -160.862309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.862309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.862309 (E_RNA) where: Base-Base interactions energy: -52.949 where: short stacking energy: -32.343 Base-Backbone interact. energy: -0.945 local terms energy: -106.967910 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: 8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -636.954882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.954882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.954882 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -208.186 Base-Backbone interact. energy: -0.041 local terms energy: -208.183443 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -606.029396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.029396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029396 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.320 local terms energy: -215.058666 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -643.292015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.292015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.292015 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -187.364 Base-Backbone interact. energy: -0.414 local terms energy: -204.102902 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -525.658563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.658563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.658563 (E_RNA) where: Base-Base interactions energy: -344.446 where: short stacking energy: -148.503 Base-Backbone interact. energy: 0.094 local terms energy: -181.306132 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -458.038165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.038165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.038165 (E_RNA) where: Base-Base interactions energy: -271.581 where: short stacking energy: -124.846 Base-Backbone interact. energy: -0.017 local terms energy: -186.440676 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -28.368 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: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -490.452824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.452824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.452824 (E_RNA) where: Base-Base interactions energy: -307.500 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.575 local terms energy: -182.378267 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -244.855511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.855511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.855511 (E_RNA) where: Base-Base interactions energy: -108.066 where: short stacking energy: -50.950 Base-Backbone interact. energy: -1.917 local terms energy: -134.871983 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -317.367571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.367571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.367571 (E_RNA) where: Base-Base interactions energy: -168.022 where: short stacking energy: -79.053 Base-Backbone interact. energy: -1.098 local terms energy: -148.247638 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -185.276950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.276950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.276950 (E_RNA) where: Base-Base interactions energy: -59.117 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.329 local terms energy: -125.831028 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: 5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -157.707878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.707878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.707878 (E_RNA) where: Base-Base interactions energy: -52.571 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.631 local terms energy: -104.506204 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -14.079 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -637.462931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.462931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.462931 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -185.405 Base-Backbone interact. energy: 0.162 local terms energy: -230.016661 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -60.162 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -610.306916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.306916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.306916 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -187.493 Base-Backbone interact. energy: -0.199 local terms energy: -199.987398 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -55.840 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -634.878738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.878738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.878738 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -184.416 Base-Backbone interact. energy: -1.031 local terms energy: -215.501123 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -59.209 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -526.529219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.529219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.529219 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.695 local terms energy: -200.870463 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -473.558276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.558276 (E_RNA) where: Base-Base interactions energy: -301.854 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.437 local terms energy: -171.266852 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -448.136786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.136786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.136786 (E_RNA) where: Base-Base interactions energy: -279.437 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.333 local terms energy: -168.367261 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -317.885066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.885066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.885066 (E_RNA) where: Base-Base interactions energy: -176.584 where: short stacking energy: -97.984 Base-Backbone interact. energy: -1.804 local terms energy: -139.496842 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -223.979700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.979700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.979700 (E_RNA) where: Base-Base interactions energy: -96.968 where: short stacking energy: -67.975 Base-Backbone interact. energy: -1.048 local terms energy: -125.963804 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -190.933472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.933472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.933472 (E_RNA) where: Base-Base interactions energy: -101.620 where: short stacking energy: -81.105 Base-Backbone interact. energy: 1.827 local terms energy: -91.140673 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: 4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -169.863769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.863769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.863769 (E_RNA) where: Base-Base interactions energy: -65.892 where: short stacking energy: -47.353 Base-Backbone interact. energy: 0.968 local terms energy: -104.939929 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -1.339 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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -636.210410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.210410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.210410 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -188.955 Base-Backbone interact. energy: -0.310 local terms energy: -231.156964 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -651.059803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.059803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.059803 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -187.744 Base-Backbone interact. energy: -2.492 local terms energy: -222.460575 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -617.983517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.983517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.983517 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.018 local terms energy: -212.593677 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -543.029932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.029932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029932 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -164.015 Base-Backbone interact. energy: -1.570 local terms energy: -200.342374 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -50.855 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -479.200482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.200482 (E_RNA) where: Base-Base interactions energy: -301.470 where: short stacking energy: -130.419 Base-Backbone interact. energy: -0.613 local terms energy: -177.117638 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -39.701 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -442.216200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.216200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.216200 (E_RNA) where: Base-Base interactions energy: -271.126 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.306 local terms energy: -170.784918 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -32.883 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: 223 Temperature: 1.200000 Total energy: -339.601293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.601293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.601293 (E_RNA) where: Base-Base interactions energy: -181.046 where: short stacking energy: -108.509 Base-Backbone interact. energy: -0.609 local terms energy: -157.946786 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -204.627456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.627456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.627456 (E_RNA) where: Base-Base interactions energy: -75.278 where: short stacking energy: -65.040 Base-Backbone interact. energy: -1.175 local terms energy: -128.174187 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -189.044463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.044463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.044463 (E_RNA) where: Base-Base interactions energy: -72.623 where: short stacking energy: -51.784 Base-Backbone interact. energy: -0.607 local terms energy: -115.813700 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -171.308826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.308826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.308826 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.947 local terms energy: -122.395295 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -20.129 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -662.144310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.144310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.144310 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -192.746 Base-Backbone interact. energy: -1.370 local terms energy: -224.251410 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -627.402154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.402154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.402154 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -185.001 Base-Backbone interact. energy: 0.590 local terms energy: -228.241394 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -63.113 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -603.506720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506720 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.458 local terms energy: -207.390022 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -517.231540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.231540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231540 (E_RNA) where: Base-Base interactions energy: -324.139 where: short stacking energy: -147.360 Base-Backbone interact. energy: -1.472 local terms energy: -191.620431 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -502.791975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.791975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.791975 (E_RNA) where: Base-Base interactions energy: -318.306 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.666 local terms energy: -183.820324 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -422.100374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.100374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.100374 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -111.650 Base-Backbone interact. energy: -0.327 local terms energy: -184.252132 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -350.113127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.113127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.113127 (E_RNA) where: Base-Base interactions energy: -197.123 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.516 local terms energy: -152.474585 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -26.709 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -206.024365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.024365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.024365 (E_RNA) where: Base-Base interactions energy: -90.455 where: short stacking energy: -60.325 Base-Backbone interact. energy: 0.362 local terms energy: -115.931183 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.195 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: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -183.906129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.906129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.906129 (E_RNA) where: Base-Base interactions energy: -51.331 where: short stacking energy: -48.067 Base-Backbone interact. energy: -2.748 local terms energy: -129.826321 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -170.360317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.360317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.360317 (E_RNA) where: Base-Base interactions energy: -49.546 where: short stacking energy: -48.378 Base-Backbone interact. energy: -0.275 local terms energy: -120.538548 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -665.845285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.845285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.845285 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -182.689 Base-Backbone interact. energy: -0.319 local terms energy: -222.498161 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -57.905 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -618.442261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.442261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.442261 (E_RNA) where: Base-Base interactions energy: -399.699 where: short stacking energy: -176.727 Base-Backbone interact. energy: -0.024 local terms energy: -218.718764 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -594.363765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.363765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363765 (E_RNA) where: Base-Base interactions energy: -390.649 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.169 local terms energy: -203.546080 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -528.473864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.473864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.473864 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.775 local terms energy: -180.152208 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -496.546241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.546241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546241 (E_RNA) where: Base-Base interactions energy: -333.878 where: short stacking energy: -162.464 Base-Backbone interact. energy: 1.062 local terms energy: -163.730350 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -48.238 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -397.849905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.849905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.849905 (E_RNA) where: Base-Base interactions energy: -234.312 where: short stacking energy: -109.577 Base-Backbone interact. energy: 1.505 local terms energy: -165.042981 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -336.719488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.719488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.719488 (E_RNA) where: Base-Base interactions energy: -196.001 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.297 local terms energy: -140.421171 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -259.922641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.922641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.922641 (E_RNA) where: Base-Base interactions energy: -118.571 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.575 local terms energy: -140.776514 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -10.975 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -194.761636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.761636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.761636 (E_RNA) where: Base-Base interactions energy: -82.873 where: short stacking energy: -60.309 Base-Backbone interact. energy: -0.612 local terms energy: -111.276274 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -166.018543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.018543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.018543 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -42.947 Base-Backbone interact. energy: 0.595 local terms energy: -118.687721 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -654.543007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.543007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.543007 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -197.608 Base-Backbone interact. energy: -0.850 local terms energy: -225.990926 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -623.625883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.625883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.625883 (E_RNA) where: Base-Base interactions energy: -402.665 where: short stacking energy: -185.979 Base-Backbone interact. energy: -0.521 local terms energy: -220.439865 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -34.340 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -610.801066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.801066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801066 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -179.312 Base-Backbone interact. energy: 0.467 local terms energy: -199.545955 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -52.104 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -530.454960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.454960 (E_RNA) where: Base-Base interactions energy: -342.523 where: short stacking energy: -155.719 Base-Backbone interact. energy: -1.664 local terms energy: -186.268633 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -43.560 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -502.114944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.114944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.114944 (E_RNA) where: Base-Base interactions energy: -317.441 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.390 local terms energy: -184.283445 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -411.186007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.186007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.186007 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -123.712 Base-Backbone interact. energy: 1.475 local terms energy: -156.153389 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -29.876 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -252.668915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.668915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.668915 (E_RNA) where: Base-Base interactions energy: -117.369 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.950 local terms energy: -134.350450 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -320.557804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.557804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.557804 (E_RNA) where: Base-Base interactions energy: -171.782 where: short stacking energy: -89.246 Base-Backbone interact. energy: -0.416 local terms energy: -148.360179 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -192.646696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.646696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.646696 (E_RNA) where: Base-Base interactions energy: -72.668 where: short stacking energy: -61.532 Base-Backbone interact. energy: 0.723 local terms energy: -120.702008 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -223.008487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.008487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.008487 (E_RNA) where: Base-Base interactions energy: -89.425 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.507 local terms energy: -133.075970 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -651.050250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.050250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.050250 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -195.678 Base-Backbone interact. energy: 0.150 local terms energy: -214.238762 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -617.076777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.076777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.076777 (E_RNA) where: Base-Base interactions energy: -391.812 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.330 local terms energy: -224.935143 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -614.482182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.482182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.482182 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -181.083 Base-Backbone interact. energy: -1.239 local terms energy: -193.195738 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -552.865561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865561 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.156 local terms energy: -208.306732 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -521.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.022238 (E_RNA) where: Base-Base interactions energy: -328.860 where: short stacking energy: -160.554 Base-Backbone interact. energy: 0.043 local terms energy: -192.205670 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -26.731 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -396.628586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.628586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.628586 (E_RNA) where: Base-Base interactions energy: -239.388 where: short stacking energy: -122.527 Base-Backbone interact. energy: 0.471 local terms energy: -157.712146 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -195.178900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.178900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.178900 (E_RNA) where: Base-Base interactions energy: -59.654 where: short stacking energy: -38.330 Base-Backbone interact. energy: -1.345 local terms energy: -134.180699 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -307.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.007498 (E_RNA) where: Base-Base interactions energy: -163.746 where: short stacking energy: -87.153 Base-Backbone interact. energy: 3.318 local terms energy: -146.579007 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -186.072268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.072268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.072268 (E_RNA) where: Base-Base interactions energy: -75.388 where: short stacking energy: -36.426 Base-Backbone interact. energy: -0.970 local terms energy: -109.714916 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: 4.200 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: 227 Temperature: 1.350000 Total energy: -194.501076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.501076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.501076 (E_RNA) where: Base-Base interactions energy: -68.958 where: short stacking energy: -47.009 Base-Backbone interact. energy: 0.279 local terms energy: -125.822776 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -662.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.401516 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -187.278 Base-Backbone interact. energy: -2.918 local terms energy: -230.025530 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -627.229838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.229838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.229838 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -179.586 Base-Backbone interact. energy: 0.554 local terms energy: -227.581122 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -606.055560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.055560 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -169.172 Base-Backbone interact. energy: -1.232 local terms energy: -210.492686 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -522.430223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.430223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430223 (E_RNA) where: Base-Base interactions energy: -338.614 where: short stacking energy: -153.055 Base-Backbone interact. energy: 0.093 local terms energy: -183.908727 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -502.372568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.372568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.372568 (E_RNA) where: Base-Base interactions energy: -311.983 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.965 local terms energy: -189.424594 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -409.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.934003 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -127.811 Base-Backbone interact. energy: -1.710 local terms energy: -166.345114 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -26.721 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -347.512925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.512925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.512925 (E_RNA) where: Base-Base interactions energy: -194.141 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.128 local terms energy: -153.244564 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -190.720834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.720834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.720834 (E_RNA) where: Base-Base interactions energy: -73.595 where: short stacking energy: -50.832 Base-Backbone interact. energy: 2.873 local terms energy: -119.999358 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: 1.903 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: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -184.976921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.976921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.976921 (E_RNA) where: Base-Base interactions energy: -77.263 where: short stacking energy: -44.732 Base-Backbone interact. energy: 0.134 local terms energy: -107.848515 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: 3.336 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -166.267607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.267607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.267607 (E_RNA) where: Base-Base interactions energy: -65.482 where: short stacking energy: -43.314 Base-Backbone interact. energy: 1.769 local terms energy: -102.554075 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: 7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -668.333810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.333810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.333810 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -195.202 Base-Backbone interact. energy: -0.853 local terms energy: -223.838778 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -621.780590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.780590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.780590 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.469 local terms energy: -217.416972 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -52.729 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -618.147463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.147463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.147463 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -194.778 Base-Backbone interact. energy: -0.243 local terms energy: -220.414582 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -500.128366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128366 (E_RNA) where: Base-Base interactions energy: -318.917 where: short stacking energy: -146.921 Base-Backbone interact. energy: 0.061 local terms energy: -181.272384 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -40.832 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -501.719831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.719831 (E_RNA) where: Base-Base interactions energy: -315.362 where: short stacking energy: -154.239 Base-Backbone interact. energy: 0.619 local terms energy: -186.976843 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -50.683 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: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -400.998299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.998299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.998299 (E_RNA) where: Base-Base interactions energy: -231.300 where: short stacking energy: -107.729 Base-Backbone interact. energy: -1.278 local terms energy: -168.419917 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -28.810 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: 229 Temperature: 1.200000 Total energy: -328.067475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.067475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.067475 (E_RNA) where: Base-Base interactions energy: -173.316 where: short stacking energy: -101.527 Base-Backbone interact. energy: -0.124 local terms energy: -154.626771 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -177.099554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.099554 (E_RNA) where: Base-Base interactions energy: -48.459 where: short stacking energy: -33.170 Base-Backbone interact. energy: -0.675 local terms energy: -127.965126 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -189.173011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.173011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.173011 (E_RNA) where: Base-Base interactions energy: -74.846 where: short stacking energy: -58.760 Base-Backbone interact. energy: 2.958 local terms energy: -117.285156 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -182.020437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.020437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.020437 (E_RNA) where: Base-Base interactions energy: -86.830 where: short stacking energy: -43.673 Base-Backbone interact. energy: -0.802 local terms energy: -94.388927 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: 4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -667.009556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.009556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.009556 (E_RNA) where: Base-Base interactions energy: -450.433 where: short stacking energy: -196.354 Base-Backbone interact. energy: -0.414 local terms energy: -216.162810 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -57.350 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -620.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.920980 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.608 local terms energy: -203.065253 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -49.895 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: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -598.987889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.987889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987889 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.214 local terms energy: -214.322583 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -502.656250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.656250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656250 (E_RNA) where: Base-Base interactions energy: -315.482 where: short stacking energy: -157.528 Base-Backbone interact. energy: -1.812 local terms energy: -185.362146 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -499.226006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.226006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.226006 (E_RNA) where: Base-Base interactions energy: -304.109 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.613 local terms energy: -194.503775 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -416.625775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.625775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.625775 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.342 local terms energy: -176.536510 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -32.028 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: 230 Temperature: 1.200000 Total energy: -334.848524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.848524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.848524 (E_RNA) where: Base-Base interactions energy: -189.973 where: short stacking energy: -91.876 Base-Backbone interact. energy: -0.102 local terms energy: -144.773376 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -209.923996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.923996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.923996 (E_RNA) where: Base-Base interactions energy: -77.879 where: short stacking energy: -47.474 Base-Backbone interact. energy: 1.312 local terms energy: -133.357697 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: 3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -166.266137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.266137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.266137 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -36.390 Base-Backbone interact. energy: -2.346 local terms energy: -111.165142 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: 10.766 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -189.486083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.486083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.486083 (E_RNA) where: Base-Base interactions energy: -59.098 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.719 local terms energy: -129.669110 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -660.947801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.947801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.947801 (E_RNA) where: Base-Base interactions energy: -447.288 where: short stacking energy: -193.014 Base-Backbone interact. energy: -1.391 local terms energy: -212.268666 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -646.086716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.086716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.086716 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -192.945 Base-Backbone interact. energy: -1.373 local terms energy: -209.989366 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -612.534530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.534530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.534530 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.530 local terms energy: -214.933940 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -524.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.834649 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -154.752 Base-Backbone interact. energy: 0.832 local terms energy: -190.787349 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -485.757168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.757168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.757168 (E_RNA) where: Base-Base interactions energy: -300.113 where: short stacking energy: -134.637 Base-Backbone interact. energy: -1.611 local terms energy: -184.033057 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -31.531 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -386.052170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.052170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052170 (E_RNA) where: Base-Base interactions energy: -221.930 where: short stacking energy: -122.660 Base-Backbone interact. energy: 0.707 local terms energy: -164.829014 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -392.794245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.794245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.794245 (E_RNA) where: Base-Base interactions energy: -238.286 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.894 local terms energy: -153.614664 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -25.060 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: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -259.582566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.582566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.582566 (E_RNA) where: Base-Base interactions energy: -144.449 where: short stacking energy: -76.668 Base-Backbone interact. energy: 0.766 local terms energy: -115.899950 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -179.027780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.027780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.027780 (E_RNA) where: Base-Base interactions energy: -82.243 where: short stacking energy: -46.810 Base-Backbone interact. energy: 0.874 local terms energy: -97.659069 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: 0.777 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -164.697698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.697698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.697698 (E_RNA) where: Base-Base interactions energy: -47.436 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.816 local terms energy: -116.445616 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: 11.098 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -668.833092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.833092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.833092 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -195.121 Base-Backbone interact. energy: -0.232 local terms energy: -223.645446 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -62.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -632.156187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.156187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.156187 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -193.649 Base-Backbone interact. energy: -0.228 local terms energy: -222.631390 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -608.823453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.823453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.823453 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -190.198 Base-Backbone interact. energy: -0.600 local terms energy: -209.891588 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -60.754 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -509.175414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.175414 (E_RNA) where: Base-Base interactions energy: -327.777 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.133 local terms energy: -181.264538 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -500.863696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.863696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.863696 (E_RNA) where: Base-Base interactions energy: -305.060 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.671 local terms energy: -195.133264 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -453.352805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.352805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.352805 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -139.657 Base-Backbone interact. energy: 4.876 local terms energy: -168.927117 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -406.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.051929 (E_RNA) where: Base-Base interactions energy: -253.923 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.646 local terms energy: -151.482627 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -22.235 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: 232 Temperature: 1.250000 Total energy: -275.290909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.290909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.290909 (E_RNA) where: Base-Base interactions energy: -147.173 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.770 local terms energy: -127.347603 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -226.335456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.335456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.335456 (E_RNA) where: Base-Base interactions energy: -110.001 where: short stacking energy: -55.311 Base-Backbone interact. energy: -1.298 local terms energy: -115.036917 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -164.821498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.821498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.821498 (E_RNA) where: Base-Base interactions energy: -47.121 where: short stacking energy: -41.460 Base-Backbone interact. energy: 1.381 local terms energy: -119.081425 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -0.107 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -675.065965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.065965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.065965 (E_RNA) where: Base-Base interactions energy: -449.719 where: short stacking energy: -187.426 Base-Backbone interact. energy: -0.978 local terms energy: -224.368296 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -65.026 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -608.684073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684073 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.378 local terms energy: -197.237927 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -596.299490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.299490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299490 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -177.476 Base-Backbone interact. energy: -0.240 local terms energy: -223.819902 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -523.688005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.688005 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.758 local terms energy: -198.502779 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -41.810 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: 233 Temperature: 1.100000 Total energy: -506.663517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.663517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.663517 (E_RNA) where: Base-Base interactions energy: -321.390 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.089 local terms energy: -185.184781 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -441.997078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.997078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.997078 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.814 local terms energy: -185.308242 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -363.680975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.680975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.680975 (E_RNA) where: Base-Base interactions energy: -215.023 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.713 local terms energy: -147.945495 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -265.309917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.309917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.309917 (E_RNA) where: Base-Base interactions energy: -133.876 where: short stacking energy: -74.273 Base-Backbone interact. energy: -0.325 local terms energy: -131.109267 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -14.266 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -181.124525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.124525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.124525 (E_RNA) where: Base-Base interactions energy: -79.345 where: short stacking energy: -37.258 Base-Backbone interact. energy: 0.800 local terms energy: -102.579465 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: 8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -195.440065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.440065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.440065 (E_RNA) where: Base-Base interactions energy: -89.874 where: short stacking energy: -34.432 Base-Backbone interact. energy: 0.429 local terms energy: -105.995712 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: 6.273 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: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -687.637628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.637628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.637628 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -188.291 Base-Backbone interact. energy: -0.581 local terms energy: -226.000390 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -642.419352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.419352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.419352 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -192.999 Base-Backbone interact. energy: -0.393 local terms energy: -220.331570 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -528.016043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.016043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016043 (E_RNA) where: Base-Base interactions energy: -326.168 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.427 local terms energy: -201.420653 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -577.583763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583763 (E_RNA) where: Base-Base interactions energy: -378.756 where: short stacking energy: -171.035 Base-Backbone interact. energy: 0.876 local terms energy: -199.704349 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -489.744203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.744203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.744203 (E_RNA) where: Base-Base interactions energy: -304.116 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.304 local terms energy: -185.323954 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -411.355442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.355442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.355442 (E_RNA) where: Base-Base interactions energy: -250.014 where: short stacking energy: -126.185 Base-Backbone interact. energy: 0.620 local terms energy: -161.961635 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -378.130146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.130146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.130146 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -114.678 Base-Backbone interact. energy: 1.996 local terms energy: -155.996254 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -35.315 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -259.733047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.733047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.733047 (E_RNA) where: Base-Base interactions energy: -130.827 where: short stacking energy: -65.166 Base-Backbone interact. energy: -1.429 local terms energy: -127.476818 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -227.441112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.441112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.441112 (E_RNA) where: Base-Base interactions energy: -98.007 where: short stacking energy: -51.472 Base-Backbone interact. energy: -1.902 local terms energy: -127.532336 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: 5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -179.612311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.612311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.612311 (E_RNA) where: Base-Base interactions energy: -58.046 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.781 local terms energy: -120.785187 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -691.250148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.250148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.250148 (E_RNA) where: Base-Base interactions energy: -477.931 where: short stacking energy: -212.737 Base-Backbone interact. energy: -0.614 local terms energy: -212.705587 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -69.043 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -625.266001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.266001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.266001 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -191.187 Base-Backbone interact. energy: -1.129 local terms energy: -206.031496 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -61.069 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -529.664887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664887 (E_RNA) where: Base-Base interactions energy: -345.154 where: short stacking energy: -181.022 Base-Backbone interact. energy: -0.203 local terms energy: -184.308154 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -584.210069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210069 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.153 local terms energy: -215.524411 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -503.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503495 (E_RNA) where: Base-Base interactions energy: -332.166 where: short stacking energy: -147.429 Base-Backbone interact. energy: 0.020 local terms energy: -171.357463 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -408.486435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.486435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.486435 (E_RNA) where: Base-Base interactions energy: -238.697 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.597 local terms energy: -169.191954 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -376.404267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.404267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.404267 (E_RNA) where: Base-Base interactions energy: -209.907 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.885 local terms energy: -165.613022 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -214.526220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.526220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.526220 (E_RNA) where: Base-Base interactions energy: -102.997 where: short stacking energy: -68.975 Base-Backbone interact. energy: -0.521 local terms energy: -111.009007 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -203.656904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.656904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.656904 (E_RNA) where: Base-Base interactions energy: -85.565 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.079 local terms energy: -118.013467 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.538 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: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -158.789200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.789200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.789200 (E_RNA) where: Base-Base interactions energy: -55.865 where: short stacking energy: -49.776 Base-Backbone interact. energy: 2.551 local terms energy: -105.475419 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: 3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -672.194565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.194565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.194565 (E_RNA) where: Base-Base interactions energy: -447.510 where: short stacking energy: -202.590 Base-Backbone interact. energy: -1.557 local terms energy: -223.128026 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -631.021292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.021292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.021292 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -194.216 Base-Backbone interact. energy: 0.238 local terms energy: -195.317254 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -599.184375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184375 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -184.095 Base-Backbone interact. energy: -0.260 local terms energy: -202.143024 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -506.334578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.334578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334578 (E_RNA) where: Base-Base interactions energy: -319.436 where: short stacking energy: -148.434 Base-Backbone interact. energy: 0.408 local terms energy: -187.306770 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -528.319268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.319268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.319268 (E_RNA) where: Base-Base interactions energy: -338.320 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.060 local terms energy: -189.939816 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.435 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -435.800483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.800483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.800483 (E_RNA) where: Base-Base interactions energy: -257.544 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.227 local terms energy: -178.030149 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -359.944245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.944245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.944245 (E_RNA) where: Base-Base interactions energy: -198.908 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.339 local terms energy: -160.696690 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -27.122 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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -205.316475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.316475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.316475 (E_RNA) where: Base-Base interactions energy: -75.316 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.422 local terms energy: -129.578519 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.352 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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -185.246509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.246509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.246509 (E_RNA) where: Base-Base interactions energy: -65.777 where: short stacking energy: -59.387 Base-Backbone interact. energy: -0.349 local terms energy: -119.120003 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: 3.346 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -162.750633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.750633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.750633 (E_RNA) where: Base-Base interactions energy: -63.811 where: short stacking energy: -45.343 Base-Backbone interact. energy: -0.950 local terms energy: -97.989847 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: 8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -681.698993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.698993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.698993 (E_RNA) where: Base-Base interactions energy: -446.840 where: short stacking energy: -193.704 Base-Backbone interact. energy: -0.891 local terms energy: -233.967498 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -649.879287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.879287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.879287 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -188.463 Base-Backbone interact. energy: 0.214 local terms energy: -207.793624 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -27.213 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -593.822861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.822861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822861 (E_RNA) where: Base-Base interactions energy: -382.043 where: short stacking energy: -189.197 Base-Backbone interact. energy: -0.700 local terms energy: -211.079512 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -523.901711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.901711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.901711 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.933 local terms energy: -191.106631 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -492.221737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.221737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221737 (E_RNA) where: Base-Base interactions energy: -315.723 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.635 local terms energy: -175.863611 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -419.156782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.156782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.156782 (E_RNA) where: Base-Base interactions energy: -248.944 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.826 local terms energy: -169.386603 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -351.661447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.661447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.661447 (E_RNA) where: Base-Base interactions energy: -201.646 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.449 local terms energy: -149.567020 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.269 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -193.946427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.946427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.946427 (E_RNA) where: Base-Base interactions energy: -74.680 where: short stacking energy: -58.635 Base-Backbone interact. energy: -0.528 local terms energy: -118.738545 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -190.530947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.530947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.530947 (E_RNA) where: Base-Base interactions energy: -69.008 where: short stacking energy: -59.714 Base-Backbone interact. energy: -0.952 local terms energy: -120.570891 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.424 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -185.389834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.389834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.389834 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -44.700 Base-Backbone interact. energy: -0.432 local terms energy: -132.909772 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -657.050899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.050899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.050899 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -199.536 Base-Backbone interact. energy: -0.736 local terms energy: -220.706719 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -667.882605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.882605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.882605 (E_RNA) where: Base-Base interactions energy: -458.873 where: short stacking energy: -185.332 Base-Backbone interact. energy: -0.296 local terms energy: -208.714157 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -58.441 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -604.129233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.129233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129233 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -180.261 Base-Backbone interact. energy: -0.542 local terms energy: -212.830035 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -531.139601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.139601 (E_RNA) where: Base-Base interactions energy: -339.345 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.178 local terms energy: -191.617147 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -517.327816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.327816 (E_RNA) where: Base-Base interactions energy: -329.402 where: short stacking energy: -162.599 Base-Backbone interact. energy: -2.177 local terms energy: -185.748402 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -406.537024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.537024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.537024 (E_RNA) where: Base-Base interactions energy: -235.715 where: short stacking energy: -114.774 Base-Backbone interact. energy: -1.032 local terms energy: -169.790471 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -364.169793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.169793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.169793 (E_RNA) where: Base-Base interactions energy: -204.619 where: short stacking energy: -100.459 Base-Backbone interact. energy: 1.654 local terms energy: -161.205474 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -189.624201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.624201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.624201 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -55.088 Base-Backbone interact. energy: 0.038 local terms energy: -119.623906 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -3.357 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -214.288491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.288491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.288491 (E_RNA) where: Base-Base interactions energy: -101.927 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.777 local terms energy: -111.584374 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -190.289812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.289812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.289812 (E_RNA) where: Base-Base interactions energy: -69.153 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.105 local terms energy: -121.032309 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -676.134412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.134412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.134412 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -201.915 Base-Backbone interact. energy: 0.022 local terms energy: -228.478788 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -682.167894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.167894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.167894 (E_RNA) where: Base-Base interactions energy: -463.417 where: short stacking energy: -201.498 Base-Backbone interact. energy: 0.414 local terms energy: -219.165552 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -598.216149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.216149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.216149 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -179.077 Base-Backbone interact. energy: -1.885 local terms energy: -212.307672 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -58.013 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -507.712233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.712233 (E_RNA) where: Base-Base interactions energy: -321.096 where: short stacking energy: -165.038 Base-Backbone interact. energy: 4.400 local terms energy: -191.015741 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -524.768018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.768018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.768018 (E_RNA) where: Base-Base interactions energy: -340.809 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.396 local terms energy: -183.563198 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -399.696979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.696979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696979 (E_RNA) where: Base-Base interactions energy: -227.040 where: short stacking energy: -112.779 Base-Backbone interact. energy: -1.469 local terms energy: -171.187162 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -40.856 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -370.682902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.682902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682902 (E_RNA) where: Base-Base interactions energy: -231.404 where: short stacking energy: -113.566 Base-Backbone interact. energy: 0.304 local terms energy: -139.583252 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -202.982343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.982343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.982343 (E_RNA) where: Base-Base interactions energy: -74.689 where: short stacking energy: -71.955 Base-Backbone interact. energy: -1.561 local terms energy: -126.732240 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -3.481 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -176.283728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.283728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.283728 (E_RNA) where: Base-Base interactions energy: -56.992 where: short stacking energy: -50.134 Base-Backbone interact. energy: -1.210 local terms energy: -118.081532 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: 2.364 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -171.501600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.501600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.501600 (E_RNA) where: Base-Base interactions energy: -50.740 where: short stacking energy: -32.700 Base-Backbone interact. energy: -1.124 local terms energy: -119.637395 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.666 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -691.293497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.293497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.293497 (E_RNA) where: Base-Base interactions energy: -474.435 where: short stacking energy: -201.085 Base-Backbone interact. energy: -1.045 local terms energy: -215.814125 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -64.363 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -631.754877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.754877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.754877 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -196.185 Base-Backbone interact. energy: -1.499 local terms energy: -212.997560 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -61.443 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -604.810883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.810883 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -176.435 Base-Backbone interact. energy: -1.536 local terms energy: -215.557983 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -57.978 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -510.098408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.098408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.098408 (E_RNA) where: Base-Base interactions energy: -344.184 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.376 local terms energy: -165.537792 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -500.530114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.530114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.530114 (E_RNA) where: Base-Base interactions energy: -315.884 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.018 local terms energy: -184.628661 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -411.095596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.095596 (E_RNA) where: Base-Base interactions energy: -244.864 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.576 local terms energy: -165.655714 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -365.939595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.939595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.939595 (E_RNA) where: Base-Base interactions energy: -227.779 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.591 local terms energy: -137.570265 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -191.040022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.040022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.040022 (E_RNA) where: Base-Base interactions energy: -61.809 where: short stacking energy: -57.980 Base-Backbone interact. energy: -2.951 local terms energy: -126.279644 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.785 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -176.909327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.909327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.909327 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -45.305 Base-Backbone interact. energy: -0.421 local terms energy: -109.582101 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: 12.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -172.066321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.066321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.066321 (E_RNA) where: Base-Base interactions energy: -49.331 where: short stacking energy: -45.546 Base-Backbone interact. energy: 1.861 local terms energy: -124.596704 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -11.841 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: 241 Temperature: 0.900000 Total energy: -680.012419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.012419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.012419 (E_RNA) where: Base-Base interactions energy: -460.292 where: short stacking energy: -209.065 Base-Backbone interact. energy: -0.771 local terms energy: -218.948820 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -621.781193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.781193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.781193 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -180.206 Base-Backbone interact. energy: -0.063 local terms energy: -211.211204 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -601.913607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.913607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913607 (E_RNA) where: Base-Base interactions energy: -400.025 where: short stacking energy: -178.178 Base-Backbone interact. energy: -0.288 local terms energy: -201.600901 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -57.845 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -561.699799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.699799 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -175.306 Base-Backbone interact. energy: -1.242 local terms energy: -188.753572 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -54.881 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -479.712916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.712916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.712916 (E_RNA) where: Base-Base interactions energy: -288.302 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.860 local terms energy: -190.551014 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -429.144433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.144433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.144433 (E_RNA) where: Base-Base interactions energy: -254.317 where: short stacking energy: -125.028 Base-Backbone interact. energy: 0.237 local terms energy: -175.064450 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -384.379695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.379695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.379695 (E_RNA) where: Base-Base interactions energy: -218.159 where: short stacking energy: -121.513 Base-Backbone interact. energy: 0.830 local terms energy: -167.050003 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -203.389976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.389976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.389976 (E_RNA) where: Base-Base interactions energy: -92.884 where: short stacking energy: -55.109 Base-Backbone interact. energy: 0.188 local terms energy: -110.694513 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -18.969 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -176.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.794857 (E_RNA) where: Base-Base interactions energy: -59.441 where: short stacking energy: -54.903 Base-Backbone interact. energy: -0.721 local terms energy: -116.633072 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -176.261463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.261463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.261463 (E_RNA) where: Base-Base interactions energy: -52.324 where: short stacking energy: -43.261 Base-Backbone interact. energy: -1.450 local terms energy: -122.487272 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: 5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -683.715935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.715935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.715935 (E_RNA) where: Base-Base interactions energy: -456.162 where: short stacking energy: -205.266 Base-Backbone interact. energy: -0.717 local terms energy: -226.836419 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -625.741581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.741581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.741581 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.590 local terms energy: -215.374308 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -600.774428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774428 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -184.480 Base-Backbone interact. energy: -3.446 local terms energy: -194.518360 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -59.972 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -557.209411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209411 (E_RNA) where: Base-Base interactions energy: -358.510 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.280 local terms energy: -198.419362 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -25.744 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -420.862203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.862203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.862203 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -114.021 Base-Backbone interact. energy: -1.148 local terms energy: -172.037661 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -444.533656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.533656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.533656 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -121.964 Base-Backbone interact. energy: -1.314 local terms energy: -175.948780 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -355.083939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.083939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.083939 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -83.451 Base-Backbone interact. energy: -0.680 local terms energy: -152.977019 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -193.813558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.813558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.813558 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -49.803 Base-Backbone interact. energy: 0.171 local terms energy: -124.299277 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -13.996 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -182.204636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.204636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.204636 (E_RNA) where: Base-Base interactions energy: -55.219 where: short stacking energy: -53.545 Base-Backbone interact. energy: 0.722 local terms energy: -127.707704 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -170.940673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.940673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.940673 (E_RNA) where: Base-Base interactions energy: -48.055 where: short stacking energy: -44.364 Base-Backbone interact. energy: -1.203 local terms energy: -121.682639 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: 5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -677.283167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.283167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.283167 (E_RNA) where: Base-Base interactions energy: -452.169 where: short stacking energy: -193.526 Base-Backbone interact. energy: -0.887 local terms energy: -224.226522 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -68.253 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -629.792191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.792191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.792191 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -191.579 Base-Backbone interact. energy: 0.491 local terms energy: -222.833870 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -594.445719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445719 (E_RNA) where: Base-Base interactions energy: -379.992 where: short stacking energy: -175.540 Base-Backbone interact. energy: -2.455 local terms energy: -211.998766 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -516.865677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865677 (E_RNA) where: Base-Base interactions energy: -322.929 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.008 local terms energy: -193.929164 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.698 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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -408.752082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.752082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.752082 (E_RNA) where: Base-Base interactions energy: -253.825 where: short stacking energy: -117.540 Base-Backbone interact. energy: -1.584 local terms energy: -153.343109 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -406.546621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.546621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.546621 (E_RNA) where: Base-Base interactions energy: -231.672 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.583 local terms energy: -174.291334 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -35.015 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -379.458319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.458319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.458319 (E_RNA) where: Base-Base interactions energy: -214.705 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.708 local terms energy: -164.045449 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -29.135 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -193.246551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.246551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.246551 (E_RNA) where: Base-Base interactions energy: -62.909 where: short stacking energy: -55.481 Base-Backbone interact. energy: -0.874 local terms energy: -129.463510 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -188.686944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.686944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.686944 (E_RNA) where: Base-Base interactions energy: -58.079 where: short stacking energy: -52.545 Base-Backbone interact. energy: 0.997 local terms energy: -131.605202 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -162.518632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.518632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.518632 (E_RNA) where: Base-Base interactions energy: -47.135 where: short stacking energy: -33.651 Base-Backbone interact. energy: -2.192 local terms energy: -113.191208 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: 8.199 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: 244 Temperature: 0.900000 Total energy: -684.661984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.661984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.661984 (E_RNA) where: Base-Base interactions energy: -470.610 where: short stacking energy: -192.887 Base-Backbone interact. energy: -1.163 local terms energy: -212.889170 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -623.355548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.355548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.355548 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -187.962 Base-Backbone interact. energy: 1.326 local terms energy: -218.606151 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -24.049 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -607.466305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.466305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.466305 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -185.054 Base-Backbone interact. energy: -1.173 local terms energy: -209.426610 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -528.277313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.277313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.277313 (E_RNA) where: Base-Base interactions energy: -322.501 where: short stacking energy: -167.390 Base-Backbone interact. energy: -1.512 local terms energy: -204.264204 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -432.155208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.155208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.155208 (E_RNA) where: Base-Base interactions energy: -254.207 where: short stacking energy: -126.831 Base-Backbone interact. energy: -1.903 local terms energy: -176.045112 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -407.820163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.820163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.820163 (E_RNA) where: Base-Base interactions energy: -244.839 where: short stacking energy: -128.732 Base-Backbone interact. energy: 1.321 local terms energy: -164.301888 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -364.536013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.536013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.536013 (E_RNA) where: Base-Base interactions energy: -202.344 where: short stacking energy: -103.450 Base-Backbone interact. energy: 0.793 local terms energy: -162.984468 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -190.440669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.440669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.440669 (E_RNA) where: Base-Base interactions energy: -60.980 where: short stacking energy: -45.638 Base-Backbone interact. energy: -0.507 local terms energy: -128.953093 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: 3.798 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: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -174.442025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.442025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.442025 (E_RNA) where: Base-Base interactions energy: -52.043 where: short stacking energy: -42.745 Base-Backbone interact. energy: -1.125 local terms energy: -121.274221 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -173.502218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.502218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.502218 (E_RNA) where: Base-Base interactions energy: -60.257 where: short stacking energy: -54.403 Base-Backbone interact. energy: 0.549 local terms energy: -113.794470 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: 4.397 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -673.670361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.670361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.670361 (E_RNA) where: Base-Base interactions energy: -451.390 where: short stacking energy: -188.888 Base-Backbone interact. energy: -1.142 local terms energy: -221.139189 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -32.006 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -607.273909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.273909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273909 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -176.208 Base-Backbone interact. energy: -1.159 local terms energy: -214.467736 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -610.122979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.122979 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.021 local terms energy: -198.022727 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -57.807 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -516.729684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.729684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.729684 (E_RNA) where: Base-Base interactions energy: -320.578 where: short stacking energy: -152.155 Base-Backbone interact. energy: 1.093 local terms energy: -197.245165 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -23.436 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -439.798597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.798597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.798597 (E_RNA) where: Base-Base interactions energy: -267.193 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.553 local terms energy: -172.052758 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -373.161161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.161161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.161161 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -118.362 Base-Backbone interact. energy: -0.104 local terms energy: -150.664045 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -406.958703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.958703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.958703 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -121.912 Base-Backbone interact. energy: -0.188 local terms energy: -171.559147 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -183.193456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.193456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.193456 (E_RNA) where: Base-Base interactions energy: -68.410 where: short stacking energy: -44.456 Base-Backbone interact. energy: 0.773 local terms energy: -115.556268 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: 8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -172.690726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.690726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.690726 (E_RNA) where: Base-Base interactions energy: -45.291 where: short stacking energy: -33.009 Base-Backbone interact. energy: -1.867 local terms energy: -125.532648 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -161.600236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.600236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.600236 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.908 local terms energy: -116.374993 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -0.734 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: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -687.443939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.443939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.443939 (E_RNA) where: Base-Base interactions energy: -459.068 where: short stacking energy: -189.976 Base-Backbone interact. energy: 0.574 local terms energy: -228.949697 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -596.233101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.233101 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -182.635 Base-Backbone interact. energy: -1.368 local terms energy: -200.353661 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -607.497671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.497671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.497671 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -182.975 Base-Backbone interact. energy: 1.093 local terms energy: -207.215482 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -59.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -503.991781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.991781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.991781 (E_RNA) where: Base-Base interactions energy: -321.239 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.590 local terms energy: -182.163151 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -393.933643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.933643 (E_RNA) where: Base-Base interactions energy: -224.846 where: short stacking energy: -125.186 Base-Backbone interact. energy: 0.594 local terms energy: -169.681972 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -407.179659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.179659 (E_RNA) where: Base-Base interactions energy: -234.182 where: short stacking energy: -110.303 Base-Backbone interact. energy: -1.672 local terms energy: -171.325437 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -29.385 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -395.784821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.784821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.784821 (E_RNA) where: Base-Base interactions energy: -247.975 where: short stacking energy: -112.581 Base-Backbone interact. energy: 2.528 local terms energy: -150.337867 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -180.477509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.477509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.477509 (E_RNA) where: Base-Base interactions energy: -60.903 where: short stacking energy: -45.647 Base-Backbone interact. energy: 1.120 local terms energy: -120.694047 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: 7.795 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: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -175.758771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.758771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.758771 (E_RNA) where: Base-Base interactions energy: -55.837 where: short stacking energy: -32.886 Base-Backbone interact. energy: 2.251 local terms energy: -122.173002 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: 3.767 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -174.778717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.778717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.778717 (E_RNA) where: Base-Base interactions energy: -48.150 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.931 local terms energy: -125.698322 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: 3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -668.190837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.190837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.190837 (E_RNA) where: Base-Base interactions energy: -459.424 where: short stacking energy: -197.348 Base-Backbone interact. energy: 0.541 local terms energy: -209.308203 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -65.719 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -633.786663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.786663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.786663 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -195.409 Base-Backbone interact. energy: 0.043 local terms energy: -219.626829 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -601.572415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.572415 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.361 local terms energy: -214.101822 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -522.184531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184531 (E_RNA) where: Base-Base interactions energy: -333.931 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.800 local terms energy: -187.453560 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -50.698 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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -424.734151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.734151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.734151 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -134.199 Base-Backbone interact. energy: 0.216 local terms energy: -167.597316 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -22.536 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -423.256331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.256331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.256331 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -142.613 Base-Backbone interact. energy: 0.912 local terms energy: -159.522210 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -400.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.620950 (E_RNA) where: Base-Base interactions energy: -240.087 where: short stacking energy: -117.247 Base-Backbone interact. energy: -1.105 local terms energy: -159.429187 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -196.694050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.694050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.694050 (E_RNA) where: Base-Base interactions energy: -63.781 where: short stacking energy: -51.583 Base-Backbone interact. energy: -0.884 local terms energy: -132.029502 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -171.477321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.477321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.477321 (E_RNA) where: Base-Base interactions energy: -48.672 where: short stacking energy: -42.006 Base-Backbone interact. energy: -0.771 local terms energy: -122.033605 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: 4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -165.071243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.071243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.071243 (E_RNA) where: Base-Base interactions energy: -51.023 where: short stacking energy: -39.186 Base-Backbone interact. energy: -2.622 local terms energy: -111.426153 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -655.363874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.363874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.363874 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -193.745 Base-Backbone interact. energy: -0.257 local terms energy: -222.499743 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -68.231 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -649.743217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.743217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.743217 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -196.032 Base-Backbone interact. energy: -1.122 local terms energy: -213.322394 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -64.028 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -606.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938254 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.204 local terms energy: -215.839949 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -63.521 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -531.530547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.530547 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -144.776 Base-Backbone interact. energy: 0.542 local terms energy: -196.690333 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -468.398735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.398735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.398735 (E_RNA) where: Base-Base interactions energy: -285.338 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.052 local terms energy: -183.008124 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -44.101 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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -399.274710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.274710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.274710 (E_RNA) where: Base-Base interactions energy: -230.478 where: short stacking energy: -113.831 Base-Backbone interact. energy: -0.255 local terms energy: -168.542178 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -376.332309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.332309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.332309 (E_RNA) where: Base-Base interactions energy: -217.864 where: short stacking energy: -97.396 Base-Backbone interact. energy: 0.681 local terms energy: -159.149305 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -208.511004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.511004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511004 (E_RNA) where: Base-Base interactions energy: -65.359 where: short stacking energy: -59.094 Base-Backbone interact. energy: -2.007 local terms energy: -141.145499 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -214.836425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.836425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.836425 (E_RNA) where: Base-Base interactions energy: -99.204 where: short stacking energy: -54.241 Base-Backbone interact. energy: -0.892 local terms energy: -114.741094 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -162.440671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.440671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.440671 (E_RNA) where: Base-Base interactions energy: -59.510 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.679 local terms energy: -102.251070 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: 9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -660.717813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.717813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.717813 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -191.879 Base-Backbone interact. energy: 0.166 local terms energy: -230.685826 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -637.284695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.284695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.284695 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.518 local terms energy: -217.199515 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -610.297984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297984 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -182.572 Base-Backbone interact. energy: -0.265 local terms energy: -217.583412 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -438.270368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.270368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.270368 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.960 local terms energy: -174.403698 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -525.687042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.687042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.687042 (E_RNA) where: Base-Base interactions energy: -328.744 where: short stacking energy: -167.157 Base-Backbone interact. energy: 1.385 local terms energy: -198.327730 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -28.571 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: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -398.156452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.156452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.156452 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.471 local terms energy: -152.813786 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -377.066569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.066569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.066569 (E_RNA) where: Base-Base interactions energy: -217.648 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.527 local terms energy: -158.890918 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -18.003 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -193.958890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.958890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958890 (E_RNA) where: Base-Base interactions energy: -77.635 where: short stacking energy: -50.340 Base-Backbone interact. energy: -0.134 local terms energy: -116.189932 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -191.850599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.850599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.850599 (E_RNA) where: Base-Base interactions energy: -66.181 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.295 local terms energy: -125.374798 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -181.465317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.465317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.465317 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.411 local terms energy: -111.509616 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: 0.154 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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -656.848360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.848360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.848360 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -192.897 Base-Backbone interact. energy: -1.566 local terms energy: -214.688374 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -55.873 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -641.086247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.086247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086247 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -193.075 Base-Backbone interact. energy: -0.835 local terms energy: -212.197742 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.254230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254230 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.062 local terms energy: -204.050984 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -62.486 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -457.476452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.476452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.476452 (E_RNA) where: Base-Base interactions energy: -276.220 where: short stacking energy: -136.064 Base-Backbone interact. energy: -0.463 local terms energy: -180.794311 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -502.925078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.925078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.925078 (E_RNA) where: Base-Base interactions energy: -318.619 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.424 local terms energy: -183.881817 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -44.595 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -397.157163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.157163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.157163 (E_RNA) where: Base-Base interactions energy: -228.707 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.008 local terms energy: -168.442047 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -378.704602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.704602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.704602 (E_RNA) where: Base-Base interactions energy: -217.372 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.373 local terms energy: -160.959216 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -29.777 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -213.662922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.662922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.662922 (E_RNA) where: Base-Base interactions energy: -85.409 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.437 local terms energy: -127.816629 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -193.252744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.252744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.252744 (E_RNA) where: Base-Base interactions energy: -77.197 where: short stacking energy: -52.011 Base-Backbone interact. energy: 1.868 local terms energy: -117.923853 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -8.608 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: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -168.442927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.442927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.442927 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.708 local terms energy: -115.981668 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -658.593808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.593808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.593808 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -189.946 Base-Backbone interact. energy: -1.840 local terms energy: -219.178730 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -649.068619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.068619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.068619 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -191.679 Base-Backbone interact. energy: -0.150 local terms energy: -210.093848 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -597.773188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.773188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773188 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.182 local terms energy: -208.227490 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -516.504370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.504370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.504370 (E_RNA) where: Base-Base interactions energy: -318.366 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.839 local terms energy: -197.299408 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -455.796304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.796304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.796304 (E_RNA) where: Base-Base interactions energy: -274.654 where: short stacking energy: -140.195 Base-Backbone interact. energy: -1.002 local terms energy: -180.140338 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -405.011349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.011349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.011349 (E_RNA) where: Base-Base interactions energy: -239.005 where: short stacking energy: -115.598 Base-Backbone interact. energy: 6.744 local terms energy: -172.750600 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -383.697002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.697002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.697002 (E_RNA) where: Base-Base interactions energy: -222.110 where: short stacking energy: -105.414 Base-Backbone interact. energy: 0.212 local terms energy: -161.799196 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -27.821 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: 251 Temperature: 1.250000 Total energy: -212.725919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.725919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.725919 (E_RNA) where: Base-Base interactions energy: -101.402 where: short stacking energy: -65.858 Base-Backbone interact. energy: -0.942 local terms energy: -110.381174 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -184.807551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.807551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.807551 (E_RNA) where: Base-Base interactions energy: -63.666 where: short stacking energy: -37.575 Base-Backbone interact. energy: 0.816 local terms energy: -121.957149 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -181.124191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.124191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.124191 (E_RNA) where: Base-Base interactions energy: -54.710 where: short stacking energy: -52.930 Base-Backbone interact. energy: -1.242 local terms energy: -125.172136 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -657.023719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.023719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.023719 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -198.563 Base-Backbone interact. energy: -0.191 local terms energy: -207.916848 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -642.655790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.655790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.655790 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -185.756 Base-Backbone interact. energy: -0.595 local terms energy: -218.249644 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -602.654405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654405 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.803 local terms energy: -211.719350 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -526.582789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.582789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582789 (E_RNA) where: Base-Base interactions energy: -318.922 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.271 local terms energy: -207.389670 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -418.041919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.041919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.041919 (E_RNA) where: Base-Base interactions energy: -242.005 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.277 local terms energy: -175.760282 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -35.412 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -428.927520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.927520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.927520 (E_RNA) where: Base-Base interactions energy: -255.777 where: short stacking energy: -136.223 Base-Backbone interact. energy: -1.138 local terms energy: -172.012654 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -375.296008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.296008 (E_RNA) where: Base-Base interactions energy: -225.052 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.779 local terms energy: -149.464939 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -203.080732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.080732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.080732 (E_RNA) where: Base-Base interactions energy: -77.917 where: short stacking energy: -58.660 Base-Backbone interact. energy: -1.147 local terms energy: -124.017130 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -183.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.931805 (E_RNA) where: Base-Base interactions energy: -50.027 where: short stacking energy: -35.984 Base-Backbone interact. energy: -0.911 local terms energy: -132.994103 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -5.347 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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -169.253733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.253733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.253733 (E_RNA) where: Base-Base interactions energy: -62.350 where: short stacking energy: -39.636 Base-Backbone interact. energy: 0.521 local terms energy: -107.425104 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -11.999 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -662.373839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.373839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.373839 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -188.850 Base-Backbone interact. energy: -0.918 local terms energy: -220.168569 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -630.429867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.429867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.429867 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -179.521 Base-Backbone interact. energy: -1.345 local terms energy: -217.261138 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -53.526 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: 253 Temperature: 1.000000 Total energy: -623.124282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.124282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.124282 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -188.988 Base-Backbone interact. energy: -0.398 local terms energy: -217.656418 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -511.682408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.682408 (E_RNA) where: Base-Base interactions energy: -319.704 where: short stacking energy: -164.732 Base-Backbone interact. energy: 0.386 local terms energy: -192.364272 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -40.657 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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -401.834209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.834209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.834209 (E_RNA) where: Base-Base interactions energy: -238.031 where: short stacking energy: -103.614 Base-Backbone interact. energy: -1.844 local terms energy: -161.958899 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -414.791399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.791399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.791399 (E_RNA) where: Base-Base interactions energy: -258.727 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.631 local terms energy: -155.433208 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -24.846 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -395.180565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.180565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.180565 (E_RNA) where: Base-Base interactions energy: -236.532 where: short stacking energy: -117.502 Base-Backbone interact. energy: -1.744 local terms energy: -156.903685 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -198.675261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.675261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.675261 (E_RNA) where: Base-Base interactions energy: -72.755 where: short stacking energy: -55.910 Base-Backbone interact. energy: -0.115 local terms energy: -125.805959 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -165.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.166859 (E_RNA) where: Base-Base interactions energy: -45.704 where: short stacking energy: -45.704 Base-Backbone interact. energy: -0.539 local terms energy: -118.923532 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -156.083217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.083217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.083217 (E_RNA) where: Base-Base interactions energy: -42.619 where: short stacking energy: -30.202 Base-Backbone interact. energy: 1.165 local terms energy: -114.628511 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: 1.891 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -675.869061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.869061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.869061 (E_RNA) where: Base-Base interactions energy: -456.284 where: short stacking energy: -206.979 Base-Backbone interact. energy: -0.817 local terms energy: -218.767158 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -65.881 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: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -645.279573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.279573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.279573 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -189.448 Base-Backbone interact. energy: -1.672 local terms energy: -210.242653 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -610.743234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.743234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743234 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.815 local terms energy: -210.029822 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -59.426 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -510.304549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.304549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.304549 (E_RNA) where: Base-Base interactions energy: -313.297 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.190 local terms energy: -196.817887 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -429.898911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.898911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.898911 (E_RNA) where: Base-Base interactions energy: -269.082 where: short stacking energy: -129.361 Base-Backbone interact. energy: 1.071 local terms energy: -161.888807 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -24.545 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -432.927179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.927179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.927179 (E_RNA) where: Base-Base interactions energy: -247.489 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.215 local terms energy: -185.223471 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -44.336 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -391.769008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.769008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.769008 (E_RNA) where: Base-Base interactions energy: -228.918 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.564 local terms energy: -162.287157 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -209.057046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.057046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.057046 (E_RNA) where: Base-Base interactions energy: -81.913 where: short stacking energy: -61.629 Base-Backbone interact. energy: -0.075 local terms energy: -127.069121 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: 3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -207.294935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.294935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.294935 (E_RNA) where: Base-Base interactions energy: -85.390 where: short stacking energy: -65.361 Base-Backbone interact. energy: 0.322 local terms energy: -122.226495 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -18.810 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -172.444828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.444828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.444828 (E_RNA) where: Base-Base interactions energy: -61.134 where: short stacking energy: -48.706 Base-Backbone interact. energy: -1.980 local terms energy: -109.330980 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: 6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -665.798180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.798180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.798180 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -205.030 Base-Backbone interact. energy: -0.852 local terms energy: -220.437130 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -639.803393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.803393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.803393 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -188.134 Base-Backbone interact. energy: -1.865 local terms energy: -216.780963 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -608.033864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.033864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.033864 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.792 local terms energy: -215.913926 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -508.254022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.254022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.254022 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -144.741 Base-Backbone interact. energy: -1.419 local terms energy: -169.350810 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -494.679200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679200 (E_RNA) where: Base-Base interactions energy: -321.400 where: short stacking energy: -128.375 Base-Backbone interact. energy: -0.111 local terms energy: -173.167523 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -421.531303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.531303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.531303 (E_RNA) where: Base-Base interactions energy: -246.591 where: short stacking energy: -120.907 Base-Backbone interact. energy: -1.092 local terms energy: -173.848239 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -399.422665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.422665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.422665 (E_RNA) where: Base-Base interactions energy: -233.821 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.377 local terms energy: -165.224522 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -202.630247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.630247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.630247 (E_RNA) where: Base-Base interactions energy: -78.909 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.171 local terms energy: -123.550505 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -1.691 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -165.532642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.532642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.532642 (E_RNA) where: Base-Base interactions energy: -56.404 where: short stacking energy: -43.007 Base-Backbone interact. energy: 0.159 local terms energy: -109.288175 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.711 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -168.931495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.931495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.931495 (E_RNA) where: Base-Base interactions energy: -53.674 where: short stacking energy: -51.783 Base-Backbone interact. energy: -0.585 local terms energy: -114.673165 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -0.433 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: 256 Temperature: 0.900000 Total energy: -680.092484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.092484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.092484 (E_RNA) where: Base-Base interactions energy: -453.224 where: short stacking energy: -203.513 Base-Backbone interact. energy: 0.014 local terms energy: -226.882804 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -624.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.602756 (E_RNA) where: Base-Base interactions energy: -406.784 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.890 local terms energy: -216.928388 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -27.235 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: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -588.233812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233812 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -165.929 Base-Backbone interact. energy: -1.858 local terms energy: -211.947292 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -52.775 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -502.634691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.634691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.634691 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.745 local terms energy: -184.552377 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -43.368 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -507.418013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.418013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.418013 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.437 local terms energy: -170.042647 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -431.586558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.586558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.586558 (E_RNA) where: Base-Base interactions energy: -255.787 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.113 local terms energy: -175.686371 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -40.977 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -428.688374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.688374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.688374 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -111.745 Base-Backbone interact. energy: -3.261 local terms energy: -156.153224 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -188.285701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.285701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.285701 (E_RNA) where: Base-Base interactions energy: -67.668 where: short stacking energy: -46.258 Base-Backbone interact. energy: -0.398 local terms energy: -120.220468 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: 5.909 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: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -168.239624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.239624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.239624 (E_RNA) where: Base-Base interactions energy: -68.477 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.778 local terms energy: -98.984059 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: 8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -166.714942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.714942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.714942 (E_RNA) where: Base-Base interactions energy: -44.544 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.971 local terms energy: -121.200022 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: 4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -668.174082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.174082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.174082 (E_RNA) where: Base-Base interactions energy: -456.574 where: short stacking energy: -186.232 Base-Backbone interact. energy: 0.818 local terms energy: -212.417459 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -66.247 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: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -629.890529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.890529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.890529 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.695 local terms energy: -220.029599 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -619.335124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.335124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.335124 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.133 local terms energy: -226.929576 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -62.892 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -506.436441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.436441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.436441 (E_RNA) where: Base-Base interactions energy: -315.110 where: short stacking energy: -163.324 Base-Backbone interact. energy: -2.771 local terms energy: -188.554992 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -43.887 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -499.347239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.347239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347239 (E_RNA) where: Base-Base interactions energy: -319.030 where: short stacking energy: -139.713 Base-Backbone interact. energy: -2.065 local terms energy: -178.251987 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -399.474852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.474852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474852 (E_RNA) where: Base-Base interactions energy: -229.377 where: short stacking energy: -104.146 Base-Backbone interact. energy: -0.775 local terms energy: -169.323103 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -389.159456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.159456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.159456 (E_RNA) where: Base-Base interactions energy: -237.561 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.676 local terms energy: -150.921886 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -186.734147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.734147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.734147 (E_RNA) where: Base-Base interactions energy: -61.854 where: short stacking energy: -46.260 Base-Backbone interact. energy: -0.803 local terms energy: -124.076356 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.743 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: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -178.378264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.378264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.378264 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.313 local terms energy: -117.696577 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: 7.406 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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -171.652508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.652508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.652508 (E_RNA) where: Base-Base interactions energy: -56.269 where: short stacking energy: -46.813 Base-Backbone interact. energy: -0.698 local terms energy: -114.686050 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -16.405 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -638.684300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.684300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.684300 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -203.194 Base-Backbone interact. energy: -0.464 local terms energy: -211.622636 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -56.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -647.920636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.920636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.920636 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -187.845 Base-Backbone interact. energy: -0.836 local terms energy: -212.752468 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -64.026 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -626.820700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.820700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.820700 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -197.570 Base-Backbone interact. energy: 0.339 local terms energy: -221.962147 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -68.030 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -512.820306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.820306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.820306 (E_RNA) where: Base-Base interactions energy: -319.548 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.087 local terms energy: -193.185410 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -47.513 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -486.403141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.403141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.403141 (E_RNA) where: Base-Base interactions energy: -318.114 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.436 local terms energy: -167.853513 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -413.808444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.808444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.808444 (E_RNA) where: Base-Base interactions energy: -247.902 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.250 local terms energy: -165.656929 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -397.200008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.200008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200008 (E_RNA) where: Base-Base interactions energy: -232.478 where: short stacking energy: -100.311 Base-Backbone interact. energy: 0.409 local terms energy: -165.130966 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -195.164943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.164943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.164943 (E_RNA) where: Base-Base interactions energy: -75.239 where: short stacking energy: -68.437 Base-Backbone interact. energy: 3.285 local terms energy: -123.211027 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -207.107293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.107293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.107293 (E_RNA) where: Base-Base interactions energy: -94.027 where: short stacking energy: -43.092 Base-Backbone interact. energy: -0.755 local terms energy: -112.326135 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -21.088 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -171.788139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.788139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.788139 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -47.701 Base-Backbone interact. energy: -2.021 local terms energy: -113.464106 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -654.837654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.837654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.837654 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -186.280 Base-Backbone interact. energy: -2.032 local terms energy: -227.798116 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -652.182362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.182362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.182362 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -181.822 Base-Backbone interact. energy: -1.042 local terms energy: -220.756160 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -63.027 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -612.035577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.035577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.035577 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -188.636 Base-Backbone interact. energy: -0.512 local terms energy: -214.671463 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -517.410082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.410082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.410082 (E_RNA) where: Base-Base interactions energy: -329.080 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.457 local terms energy: -187.872979 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -519.577644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.577644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.577644 (E_RNA) where: Base-Base interactions energy: -331.212 where: short stacking energy: -153.544 Base-Backbone interact. energy: 1.222 local terms energy: -189.586929 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -420.047621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.047621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.047621 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -134.500 Base-Backbone interact. energy: -1.425 local terms energy: -154.391364 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -19.355 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -379.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.613285 (E_RNA) where: Base-Base interactions energy: -220.954 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.912 local terms energy: -157.747739 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -252.487117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.487117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.487117 (E_RNA) where: Base-Base interactions energy: -121.339 where: short stacking energy: -79.561 Base-Backbone interact. energy: -0.113 local terms energy: -131.034522 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -176.077657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.077657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.077657 (E_RNA) where: Base-Base interactions energy: -53.448 where: short stacking energy: -49.583 Base-Backbone interact. energy: -0.341 local terms energy: -122.289139 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -182.237239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.237239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.237239 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -31.753 Base-Backbone interact. energy: -2.692 local terms energy: -114.495754 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -15.035 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -657.309236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.309236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.309236 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -196.271 Base-Backbone interact. energy: -0.274 local terms energy: -221.739363 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -65.745 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -650.267973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.267973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.267973 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -192.375 Base-Backbone interact. energy: -1.617 local terms energy: -210.036141 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -62.871 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: 260 Temperature: 1.000000 Total energy: -604.328361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328361 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -190.516 Base-Backbone interact. energy: -0.122 local terms energy: -223.005635 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -509.959166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.959166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.959166 (E_RNA) where: Base-Base interactions energy: -318.846 where: short stacking energy: -139.205 Base-Backbone interact. energy: -1.067 local terms energy: -190.045925 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -560.250329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250329 (E_RNA) where: Base-Base interactions energy: -361.798 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.745 local terms energy: -197.706779 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -440.536359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.536359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.536359 (E_RNA) where: Base-Base interactions energy: -266.947 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.119 local terms energy: -173.469738 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -387.269945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.269945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.269945 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -110.844 Base-Backbone interact. energy: -2.408 local terms energy: -155.271943 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -264.064679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.064679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.064679 (E_RNA) where: Base-Base interactions energy: -132.745 where: short stacking energy: -75.544 Base-Backbone interact. energy: -0.390 local terms energy: -130.929833 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -203.415125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.415125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.415125 (E_RNA) where: Base-Base interactions energy: -76.864 where: short stacking energy: -64.721 Base-Backbone interact. energy: 0.988 local terms energy: -127.538569 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -169.889164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.889164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.889164 (E_RNA) where: Base-Base interactions energy: -56.903 where: short stacking energy: -43.426 Base-Backbone interact. energy: -0.814 local terms energy: -112.171214 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: 7.492 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -651.317054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.317054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.317054 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -193.604 Base-Backbone interact. energy: -0.599 local terms energy: -228.553469 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -61.911 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -653.483546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.483546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.483546 (E_RNA) where: Base-Base interactions energy: -444.247 where: short stacking energy: -192.448 Base-Backbone interact. energy: -1.590 local terms energy: -207.646058 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -63.657 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -597.254541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.254541 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.602 local terms energy: -209.701562 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -569.845962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.845962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845962 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -182.785 Base-Backbone interact. energy: -0.115 local terms energy: -198.482197 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -525.889513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889513 (E_RNA) where: Base-Base interactions energy: -337.632 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.264 local terms energy: -187.993554 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -47.164 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: 261 Temperature: 1.150000 Total energy: -428.047549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.047549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.047549 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.007 local terms energy: -170.456378 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -35.207 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -434.178010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.178010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.178010 (E_RNA) where: Base-Base interactions energy: -271.209 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.341 local terms energy: -162.628269 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -258.701772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.701772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.701772 (E_RNA) where: Base-Base interactions energy: -119.878 where: short stacking energy: -63.829 Base-Backbone interact. energy: -1.604 local terms energy: -137.219409 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -6.947 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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -191.693522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.693522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.693522 (E_RNA) where: Base-Base interactions energy: -77.551 where: short stacking energy: -55.585 Base-Backbone interact. energy: -0.753 local terms energy: -113.388960 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -190.087840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.087840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.087840 (E_RNA) where: Base-Base interactions energy: -68.239 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.468 local terms energy: -121.380875 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -670.747350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.747350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.747350 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -201.503 Base-Backbone interact. energy: -1.561 local terms energy: -227.676414 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -645.362792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.362792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.362792 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -185.529 Base-Backbone interact. energy: -0.869 local terms energy: -217.929340 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -62.192 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -594.788910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788910 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -163.731 Base-Backbone interact. energy: 0.731 local terms energy: -199.639210 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -570.371280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371280 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.472 local terms energy: -204.680965 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -512.562340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.562340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.562340 (E_RNA) where: Base-Base interactions energy: -328.789 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.335 local terms energy: -183.438828 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -47.619 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -398.135979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.135979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.135979 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.412 local terms energy: -149.995176 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -433.111920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.111920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.111920 (E_RNA) where: Base-Base interactions energy: -261.588 where: short stacking energy: -128.952 Base-Backbone interact. energy: -0.752 local terms energy: -170.771396 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -323.096300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.096300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.096300 (E_RNA) where: Base-Base interactions energy: -192.737 where: short stacking energy: -92.647 Base-Backbone interact. energy: 2.581 local terms energy: -132.941137 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -19.338 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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -187.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.794857 (E_RNA) where: Base-Base interactions energy: -70.435 where: short stacking energy: -51.523 Base-Backbone interact. energy: -0.540 local terms energy: -116.819682 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -197.853155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.853155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853155 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.255 local terms energy: -126.883795 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -669.205956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.205956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.205956 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -212.028 Base-Backbone interact. energy: -1.669 local terms energy: -223.326063 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -636.473949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.473949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.473949 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -184.492 Base-Backbone interact. energy: -1.454 local terms energy: -213.415385 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -61.917 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: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -600.548481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.548481 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -172.148 Base-Backbone interact. energy: 0.128 local terms energy: -201.512781 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -558.172262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.172262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172262 (E_RNA) where: Base-Base interactions energy: -364.396 where: short stacking energy: -184.358 Base-Backbone interact. energy: -0.957 local terms energy: -192.819041 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -53.886 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -496.715110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.715110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.715110 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.867 local terms energy: -188.166959 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -39.802 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -429.875114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.875114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.875114 (E_RNA) where: Base-Base interactions energy: -265.663 where: short stacking energy: -131.698 Base-Backbone interact. energy: -1.152 local terms energy: -163.060376 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -393.470249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.470249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.470249 (E_RNA) where: Base-Base interactions energy: -235.594 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.461 local terms energy: -157.415042 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -305.570667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.570667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.570667 (E_RNA) where: Base-Base interactions energy: -175.585 where: short stacking energy: -83.249 Base-Backbone interact. energy: -0.623 local terms energy: -129.362056 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -179.279270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.279270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.279270 (E_RNA) where: Base-Base interactions energy: -67.312 where: short stacking energy: -53.976 Base-Backbone interact. energy: 0.007 local terms energy: -111.974546 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -187.730076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.730076 (E_RNA) where: Base-Base interactions energy: -68.325 where: short stacking energy: -47.638 Base-Backbone interact. energy: -1.426 local terms energy: -117.978939 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: 1.660 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -676.122334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.122334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.122334 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -189.641 Base-Backbone interact. energy: -1.178 local terms energy: -232.694712 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -70.352 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -642.962447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.962447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.962447 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -191.890 Base-Backbone interact. energy: -0.305 local terms energy: -218.963139 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -59.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -614.312509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.312509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.312509 (E_RNA) where: Base-Base interactions energy: -383.339 where: short stacking energy: -187.287 Base-Backbone interact. energy: -0.418 local terms energy: -230.554653 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -547.505267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.505267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505267 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.351 local terms energy: -194.313168 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -490.308054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.308054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.308054 (E_RNA) where: Base-Base interactions energy: -308.768 where: short stacking energy: -149.924 Base-Backbone interact. energy: 1.210 local terms energy: -182.749904 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -37.448 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -426.239131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.239131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.239131 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -128.411 Base-Backbone interact. energy: 1.528 local terms energy: -174.032991 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -38.926 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: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -413.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.066168 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.502 local terms energy: -163.776045 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -32.645 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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -314.938982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.938982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.938982 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.039 local terms energy: -129.623490 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -184.535386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.535386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.535386 (E_RNA) where: Base-Base interactions energy: -61.306 where: short stacking energy: -56.103 Base-Backbone interact. energy: 1.016 local terms energy: -124.245869 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -181.142279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.142279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.142279 (E_RNA) where: Base-Base interactions energy: -54.804 where: short stacking energy: -48.133 Base-Backbone interact. energy: 0.663 local terms energy: -127.000878 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: 4.815 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -688.862830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.862830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.862830 (E_RNA) where: Base-Base interactions energy: -452.371 where: short stacking energy: -195.482 Base-Backbone interact. energy: -0.648 local terms energy: -235.843191 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -66.941 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -650.112911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.112911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.112911 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -188.938 Base-Backbone interact. energy: -0.284 local terms energy: -211.494418 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -601.302680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302680 (E_RNA) where: Base-Base interactions energy: -393.176 where: short stacking energy: -184.401 Base-Backbone interact. energy: -0.098 local terms energy: -208.028692 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -552.978694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.978694 (E_RNA) where: Base-Base interactions energy: -358.546 where: short stacking energy: -177.383 Base-Backbone interact. energy: -0.162 local terms energy: -194.270212 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -56.729 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -488.222392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.222392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.222392 (E_RNA) where: Base-Base interactions energy: -309.343 where: short stacking energy: -133.967 Base-Backbone interact. energy: -1.001 local terms energy: -177.878364 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -435.024707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.024707 (E_RNA) where: Base-Base interactions energy: -262.157 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.582 local terms energy: -172.285255 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -395.504446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.504446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.504446 (E_RNA) where: Base-Base interactions energy: -250.897 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.311 local terms energy: -144.296409 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -334.456793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.456793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.456793 (E_RNA) where: Base-Base interactions energy: -184.848 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.393 local terms energy: -149.216092 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -11.797 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: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -178.619792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.619792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.619792 (E_RNA) where: Base-Base interactions energy: -45.251 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.695 local terms energy: -132.673118 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -2.009 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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -158.892499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.892499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.892499 (E_RNA) where: Base-Base interactions energy: -44.615 where: short stacking energy: -43.655 Base-Backbone interact. energy: -1.862 local terms energy: -112.415059 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: 3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -694.158394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.158394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.158394 (E_RNA) where: Base-Base interactions energy: -464.761 where: short stacking energy: -213.738 Base-Backbone interact. energy: -0.415 local terms energy: -228.982170 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -638.552987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.552987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.552987 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -184.161 Base-Backbone interact. energy: -0.479 local terms energy: -210.520345 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -628.562741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.562741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.562741 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -191.627 Base-Backbone interact. energy: 0.007 local terms energy: -218.374028 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -60.027 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -535.727529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.727529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727529 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.911 local terms energy: -179.156171 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -483.146747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.146747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.146747 (E_RNA) where: Base-Base interactions energy: -310.141 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.359 local terms energy: -172.647351 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -45.040 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -433.669541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.669541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.669541 (E_RNA) where: Base-Base interactions energy: -267.750 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.473 local terms energy: -165.446291 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -32.429 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -342.737421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737421 (E_RNA) where: Base-Base interactions energy: -209.686 where: short stacking energy: -96.616 Base-Backbone interact. energy: 0.027 local terms energy: -133.078450 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -360.090671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.090671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.090671 (E_RNA) where: Base-Base interactions energy: -204.711 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.124 local terms energy: -155.255022 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -177.006359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.006359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.006359 (E_RNA) where: Base-Base interactions energy: -78.050 where: short stacking energy: -50.658 Base-Backbone interact. energy: -0.558 local terms energy: -98.397790 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -180.330980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.330980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.330980 (E_RNA) where: Base-Base interactions energy: -60.118 where: short stacking energy: -47.184 Base-Backbone interact. energy: 2.276 local terms energy: -122.488824 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: 3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -692.708056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.708056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.708056 (E_RNA) where: Base-Base interactions energy: -465.212 where: short stacking energy: -210.590 Base-Backbone interact. energy: -1.402 local terms energy: -226.094051 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -631.601635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.601635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.601635 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -200.882 Base-Backbone interact. energy: -0.240 local terms energy: -219.713125 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -66.934 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -603.770616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770616 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -172.102 Base-Backbone interact. energy: 0.918 local terms energy: -214.374408 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -571.188162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188162 (E_RNA) where: Base-Base interactions energy: -371.309 where: short stacking energy: -185.010 Base-Backbone interact. energy: -1.316 local terms energy: -198.563239 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -516.126945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126945 (E_RNA) where: Base-Base interactions energy: -330.344 where: short stacking energy: -148.327 Base-Backbone interact. energy: 1.136 local terms energy: -186.918672 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -474.180321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.180321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.180321 (E_RNA) where: Base-Base interactions energy: -296.785 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.155 local terms energy: -177.239993 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -357.423445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.423445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.423445 (E_RNA) where: Base-Base interactions energy: -213.950 where: short stacking energy: -112.647 Base-Backbone interact. energy: -1.212 local terms energy: -142.261814 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -27.529 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: 267 Temperature: 1.250000 Total energy: -346.218912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.218912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218912 (E_RNA) where: Base-Base interactions energy: -204.549 where: short stacking energy: -96.671 Base-Backbone interact. energy: -0.976 local terms energy: -140.694223 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -178.006924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.006924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.006924 (E_RNA) where: Base-Base interactions energy: -69.880 where: short stacking energy: -45.832 Base-Backbone interact. energy: -0.210 local terms energy: -107.917229 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -177.533040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.533040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.533040 (E_RNA) where: Base-Base interactions energy: -68.106 where: short stacking energy: -48.644 Base-Backbone interact. energy: -0.474 local terms energy: -108.953266 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -685.688001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.688001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.688001 (E_RNA) where: Base-Base interactions energy: -462.857 where: short stacking energy: -206.518 Base-Backbone interact. energy: 0.265 local terms energy: -223.096390 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -630.608880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.608880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.608880 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -193.261 Base-Backbone interact. energy: -0.282 local terms energy: -225.942634 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -592.738689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738689 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.457 local terms energy: -200.993157 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -48.420 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -554.785964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.785964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785964 (E_RNA) where: Base-Base interactions energy: -353.236 where: short stacking energy: -157.982 Base-Backbone interact. energy: -1.092 local terms energy: -200.458015 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -26.671 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -493.437360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.437360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.437360 (E_RNA) where: Base-Base interactions energy: -307.920 where: short stacking energy: -130.756 Base-Backbone interact. energy: -1.842 local terms energy: -183.675495 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -467.791056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.791056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791056 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -126.503 Base-Backbone interact. energy: -0.247 local terms energy: -179.001474 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -352.824912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.824912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.824912 (E_RNA) where: Base-Base interactions energy: -221.290 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.219 local terms energy: -131.315164 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -13.037 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -372.599475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.599475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.599475 (E_RNA) where: Base-Base interactions energy: -236.531 where: short stacking energy: -111.621 Base-Backbone interact. energy: -0.344 local terms energy: -135.724283 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -180.845201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.845201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.845201 (E_RNA) where: Base-Base interactions energy: -51.434 where: short stacking energy: -49.963 Base-Backbone interact. energy: -0.870 local terms energy: -128.541184 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -178.892573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.892573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.892573 (E_RNA) where: Base-Base interactions energy: -73.416 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.189 local terms energy: -105.287650 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: 6.213 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -688.760732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.760732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.760732 (E_RNA) where: Base-Base interactions energy: -458.464 where: short stacking energy: -204.004 Base-Backbone interact. energy: -0.723 local terms energy: -229.574232 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -626.482166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.482166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.482166 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -190.119 Base-Backbone interact. energy: -0.576 local terms energy: -225.887102 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -622.357153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.357153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.357153 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -182.477 Base-Backbone interact. energy: -0.624 local terms energy: -214.869721 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -56.687 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: 269 Temperature: 1.050000 Total energy: -561.301027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.301027 (E_RNA) where: Base-Base interactions energy: -363.671 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.702 local terms energy: -196.928512 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -55.496 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: 269 Temperature: 1.100000 Total energy: -505.372955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.372955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.372955 (E_RNA) where: Base-Base interactions energy: -314.776 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.409 local terms energy: -190.187570 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -43.537 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: 269 Temperature: 1.150000 Total energy: -485.868283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.868283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.868283 (E_RNA) where: Base-Base interactions energy: -307.266 where: short stacking energy: -136.822 Base-Backbone interact. energy: 1.128 local terms energy: -179.729956 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -40.421 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -338.053707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.053707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.053707 (E_RNA) where: Base-Base interactions energy: -200.090 where: short stacking energy: -104.251 Base-Backbone interact. energy: -1.418 local terms energy: -136.546323 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -371.216728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.216728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.216728 (E_RNA) where: Base-Base interactions energy: -218.242 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.943 local terms energy: -152.031597 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -188.391058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391058 (E_RNA) where: Base-Base interactions energy: -67.006 where: short stacking energy: -60.550 Base-Backbone interact. energy: 0.121 local terms energy: -121.506239 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -202.387420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.387420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.387420 (E_RNA) where: Base-Base interactions energy: -91.768 where: short stacking energy: -48.473 Base-Backbone interact. energy: 1.514 local terms energy: -112.133000 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -674.827141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.827141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.827141 (E_RNA) where: Base-Base interactions energy: -444.544 where: short stacking energy: -200.558 Base-Backbone interact. energy: -1.092 local terms energy: -229.191366 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -622.477363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.477363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.477363 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -191.147 Base-Backbone interact. energy: -0.102 local terms energy: -225.137381 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -629.258111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.258111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.258111 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -181.087 Base-Backbone interact. energy: 0.275 local terms energy: -224.635175 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -570.688415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688415 (E_RNA) where: Base-Base interactions energy: -359.956 where: short stacking energy: -183.452 Base-Backbone interact. energy: -0.383 local terms energy: -210.349582 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -509.104605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.104605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.104605 (E_RNA) where: Base-Base interactions energy: -323.006 where: short stacking energy: -150.851 Base-Backbone interact. energy: 0.734 local terms energy: -186.833466 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -507.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.124860 (E_RNA) where: Base-Base interactions energy: -320.703 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.609 local terms energy: -185.812829 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -53.127 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -348.530167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.530167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.530167 (E_RNA) where: Base-Base interactions energy: -200.110 where: short stacking energy: -111.911 Base-Backbone interact. energy: -0.536 local terms energy: -147.884079 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -23.286 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -305.549782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.549782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.549782 (E_RNA) where: Base-Base interactions energy: -180.824 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.784 local terms energy: -123.941613 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -188.022406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.022406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.022406 (E_RNA) where: Base-Base interactions energy: -80.029 where: short stacking energy: -62.731 Base-Backbone interact. energy: 0.081 local terms energy: -108.074376 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 4.990 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -175.403036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.403036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.403036 (E_RNA) where: Base-Base interactions energy: -65.356 where: short stacking energy: -53.598 Base-Backbone interact. energy: -0.491 local terms energy: -109.555190 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -671.129842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.129842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.129842 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -192.419 Base-Backbone interact. energy: -0.333 local terms energy: -234.137554 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -610.856055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.856055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.856055 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -177.309 Base-Backbone interact. energy: -0.381 local terms energy: -221.859955 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -57.030 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -626.677010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.677010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.677010 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -193.806 Base-Backbone interact. energy: 0.069 local terms energy: -218.340308 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -599.218556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218556 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.707 local terms energy: -202.879142 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -60.607 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -519.552573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.552573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.552573 (E_RNA) where: Base-Base interactions energy: -333.342 where: short stacking energy: -150.923 Base-Backbone interact. energy: 2.118 local terms energy: -188.329094 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -501.500069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.500069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500069 (E_RNA) where: Base-Base interactions energy: -308.166 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.166 local terms energy: -193.167484 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -51.252 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: 271 Temperature: 1.200000 Total energy: -337.989102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.989102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.989102 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.412 local terms energy: -157.614629 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -314.616720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.616720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.616720 (E_RNA) where: Base-Base interactions energy: -174.513 where: short stacking energy: -68.154 Base-Backbone interact. energy: -1.847 local terms energy: -138.256164 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -179.572894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.572894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.572894 (E_RNA) where: Base-Base interactions energy: -62.330 where: short stacking energy: -51.999 Base-Backbone interact. energy: -0.991 local terms energy: -116.251898 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: 2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -174.576754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.576754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.576754 (E_RNA) where: Base-Base interactions energy: -53.194 where: short stacking energy: -43.396 Base-Backbone interact. energy: -1.171 local terms energy: -120.212470 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -19.233 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -670.987302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.987302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.987302 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -198.942 Base-Backbone interact. energy: 1.548 local terms energy: -228.762987 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -31.141 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -627.102052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.102052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.102052 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -188.601 Base-Backbone interact. energy: 1.611 local terms energy: -217.807459 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -617.042596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.042596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.042596 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -183.290 Base-Backbone interact. energy: 0.517 local terms energy: -211.550157 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -571.591840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.591840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591840 (E_RNA) where: Base-Base interactions energy: -373.283 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.133 local terms energy: -198.175290 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -22.436 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -452.118202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.118202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.118202 (E_RNA) where: Base-Base interactions energy: -281.114 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.914 local terms energy: -170.090443 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -470.067157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.067157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.067157 (E_RNA) where: Base-Base interactions energy: -304.719 where: short stacking energy: -130.527 Base-Backbone interact. energy: 2.946 local terms energy: -168.294294 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -274.467757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.467757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.467757 (E_RNA) where: Base-Base interactions energy: -149.307 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.916 local terms energy: -124.244306 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -328.900098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.900098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.900098 (E_RNA) where: Base-Base interactions energy: -185.352 where: short stacking energy: -96.178 Base-Backbone interact. energy: 2.006 local terms energy: -145.554715 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -16.481 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -186.004835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.004835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.004835 (E_RNA) where: Base-Base interactions energy: -60.253 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.127 local terms energy: -125.624600 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -157.647536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.647536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.647536 (E_RNA) where: Base-Base interactions energy: -58.697 where: short stacking energy: -49.063 Base-Backbone interact. energy: -1.263 local terms energy: -97.686987 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: 10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -681.729573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.729573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.729573 (E_RNA) where: Base-Base interactions energy: -453.390 where: short stacking energy: -198.287 Base-Backbone interact. energy: -2.036 local terms energy: -226.303831 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -636.584214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.584214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.584214 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -201.262 Base-Backbone interact. energy: 0.952 local terms energy: -229.554213 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -35.918 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -618.039237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.039237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.039237 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -180.258 Base-Backbone interact. energy: -1.723 local terms energy: -220.020414 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -559.357611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.357611 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.880 local terms energy: -197.574313 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -467.002989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002989 (E_RNA) where: Base-Base interactions energy: -283.257 where: short stacking energy: -123.236 Base-Backbone interact. energy: -1.141 local terms energy: -182.604378 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -41.394 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -473.099166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.099166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.099166 (E_RNA) where: Base-Base interactions energy: -303.623 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.932 local terms energy: -168.544008 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -306.629879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.629879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.629879 (E_RNA) where: Base-Base interactions energy: -163.382 where: short stacking energy: -89.206 Base-Backbone interact. energy: -1.168 local terms energy: -142.079724 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -359.520671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.520671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.520671 (E_RNA) where: Base-Base interactions energy: -218.337 where: short stacking energy: -96.877 Base-Backbone interact. energy: 0.312 local terms energy: -141.495799 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -199.800408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.800408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.800408 (E_RNA) where: Base-Base interactions energy: -83.474 where: short stacking energy: -50.091 Base-Backbone interact. energy: -0.295 local terms energy: -116.032054 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -178.831593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.831593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.831593 (E_RNA) where: Base-Base interactions energy: -63.552 where: short stacking energy: -53.649 Base-Backbone interact. energy: -0.715 local terms energy: -114.564735 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -670.267350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.267350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.267350 (E_RNA) where: Base-Base interactions energy: -447.713 where: short stacking energy: -195.292 Base-Backbone interact. energy: -1.020 local terms energy: -221.534452 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -616.106222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.106222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.106222 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -181.055 Base-Backbone interact. energy: -0.073 local terms energy: -206.375588 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -616.865435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.865435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.865435 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -182.696 Base-Backbone interact. energy: -0.574 local terms energy: -205.613308 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -587.585932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.585932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.585932 (E_RNA) where: Base-Base interactions energy: -379.147 where: short stacking energy: -178.950 Base-Backbone interact. energy: -0.471 local terms energy: -207.968521 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -493.985505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.985505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.985505 (E_RNA) where: Base-Base interactions energy: -309.970 where: short stacking energy: -138.843 Base-Backbone interact. energy: 2.460 local terms energy: -186.475789 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -38.819 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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -455.919753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.919753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.919753 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.954 local terms energy: -169.082700 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.492 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -355.587244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.587244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.587244 (E_RNA) where: Base-Base interactions energy: -207.891 where: short stacking energy: -111.181 Base-Backbone interact. energy: 0.016 local terms energy: -147.712449 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -27.271 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -328.141677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141677 (E_RNA) where: Base-Base interactions energy: -194.231 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.232 local terms energy: -133.678931 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -19.233 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: 274 Temperature: 1.300000 Total energy: -193.850369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.850369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.850369 (E_RNA) where: Base-Base interactions energy: -73.115 where: short stacking energy: -57.011 Base-Backbone interact. energy: -0.538 local terms energy: -120.196908 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -168.575550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.575550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.575550 (E_RNA) where: Base-Base interactions energy: -59.684 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.526 local terms energy: -108.365855 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: 3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -661.491159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.491159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.491159 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -190.647 Base-Backbone interact. energy: -0.224 local terms energy: -226.861880 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -632.284481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.284481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.284481 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -197.290 Base-Backbone interact. energy: -0.509 local terms energy: -206.902251 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -59.589 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -614.130931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.130931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.130931 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -181.702 Base-Backbone interact. energy: -0.186 local terms energy: -216.146730 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -535.501987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501987 (E_RNA) where: Base-Base interactions energy: -328.578 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.537 local terms energy: -206.387249 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -518.597939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.597939 (E_RNA) where: Base-Base interactions energy: -330.515 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.165 local terms energy: -187.918294 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -420.863549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.863549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.863549 (E_RNA) where: Base-Base interactions energy: -275.216 where: short stacking energy: -117.377 Base-Backbone interact. energy: 0.171 local terms energy: -145.817671 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -331.852303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.852303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.852303 (E_RNA) where: Base-Base interactions energy: -190.356 where: short stacking energy: -95.371 Base-Backbone interact. energy: -0.737 local terms energy: -140.759801 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -331.811155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.811155 (E_RNA) where: Base-Base interactions energy: -187.224 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.772 local terms energy: -143.815029 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -184.186501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.186501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.186501 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -40.209 Base-Backbone interact. energy: -1.612 local terms energy: -134.955269 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -170.708022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.708022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.708022 (E_RNA) where: Base-Base interactions energy: -47.483 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.166 local terms energy: -123.059401 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.636 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: 276 Temperature: 0.900000 Total energy: -669.421958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.421958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.421958 (E_RNA) where: Base-Base interactions energy: -452.101 where: short stacking energy: -201.355 Base-Backbone interact. energy: -0.617 local terms energy: -216.703883 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -639.805003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.805003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.805003 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -185.451 Base-Backbone interact. energy: -0.121 local terms energy: -214.581308 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -60.870 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -568.111609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111609 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.422 local terms energy: -199.809456 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -58.417 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -599.843793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843793 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -176.842 Base-Backbone interact. energy: -0.042 local terms energy: -202.478413 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -474.457430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.457430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.457430 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.177 local terms energy: -172.804395 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -428.501043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.501043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.501043 (E_RNA) where: Base-Base interactions energy: -267.676 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.852 local terms energy: -159.972652 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -25.421 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -334.624582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.624582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.624582 (E_RNA) where: Base-Base interactions energy: -169.883 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.413 local terms energy: -164.328323 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -18.671 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -278.150547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.150547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.150547 (E_RNA) where: Base-Base interactions energy: -158.987 where: short stacking energy: -73.891 Base-Backbone interact. energy: -1.144 local terms energy: -118.019628 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -188.639612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.639612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.639612 (E_RNA) where: Base-Base interactions energy: -66.321 where: short stacking energy: -60.367 Base-Backbone interact. energy: -2.487 local terms energy: -119.832046 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -159.860402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.860402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.860402 (E_RNA) where: Base-Base interactions energy: -45.142 where: short stacking energy: -37.915 Base-Backbone interact. energy: 2.985 local terms energy: -117.702572 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: 2.087 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: 277 Temperature: 0.900000 Total energy: -670.039086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.039086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.039086 (E_RNA) where: Base-Base interactions energy: -445.875 where: short stacking energy: -206.231 Base-Backbone interact. energy: -0.022 local terms energy: -224.142145 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -69.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -638.644822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.644822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.644822 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -192.732 Base-Backbone interact. energy: -1.061 local terms energy: -216.705931 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -565.632054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632054 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -172.543 Base-Backbone interact. energy: 2.451 local terms energy: -205.817193 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -54.299 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -595.214184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.214184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214184 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.870 local terms energy: -217.999748 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -31.031 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -481.079046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.079046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079046 (E_RNA) where: Base-Base interactions energy: -291.867 where: short stacking energy: -140.487 Base-Backbone interact. energy: 0.657 local terms energy: -189.869236 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -416.132671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.132671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.132671 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.166 local terms energy: -159.699879 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -377.634639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.634639 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.471 local terms energy: -154.893261 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -251.396413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.396413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.396413 (E_RNA) where: Base-Base interactions energy: -125.030 where: short stacking energy: -71.877 Base-Backbone interact. energy: -1.113 local terms energy: -125.253369 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -180.260584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.260584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.260584 (E_RNA) where: Base-Base interactions energy: -50.229 where: short stacking energy: -48.895 Base-Backbone interact. energy: -1.308 local terms energy: -128.724234 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -181.039894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.039894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.039894 (E_RNA) where: Base-Base interactions energy: -72.514 where: short stacking energy: -53.140 Base-Backbone interact. energy: -0.733 local terms energy: -107.792495 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -674.415663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.415663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.415663 (E_RNA) where: Base-Base interactions energy: -460.227 where: short stacking energy: -194.149 Base-Backbone interact. energy: 0.685 local terms energy: -214.873301 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -625.562794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.562794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.562794 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -189.693 Base-Backbone interact. energy: -1.118 local terms energy: -216.950970 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -597.165986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.165986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165986 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -180.355 Base-Backbone interact. energy: -0.197 local terms energy: -199.894728 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -561.389017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389017 (E_RNA) where: Base-Base interactions energy: -357.234 where: short stacking energy: -171.450 Base-Backbone interact. energy: -1.047 local terms energy: -203.108502 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -50.065 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -463.955169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.955169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.955169 (E_RNA) where: Base-Base interactions energy: -279.811 where: short stacking energy: -121.315 Base-Backbone interact. energy: 0.543 local terms energy: -184.687461 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -427.693154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.693154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.693154 (E_RNA) where: Base-Base interactions energy: -271.177 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.615 local terms energy: -155.901315 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -377.435456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.435456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.435456 (E_RNA) where: Base-Base interactions energy: -217.341 where: short stacking energy: -101.756 Base-Backbone interact. energy: 0.851 local terms energy: -160.945643 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -27.624 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -269.193676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.193676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.193676 (E_RNA) where: Base-Base interactions energy: -136.080 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.321 local terms energy: -132.793435 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -174.394291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.394291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.394291 (E_RNA) where: Base-Base interactions energy: -51.448 where: short stacking energy: -46.020 Base-Backbone interact. energy: 3.704 local terms energy: -126.650230 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -175.808248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.808248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.808248 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -35.438 Base-Backbone interact. energy: -1.408 local terms energy: -130.493867 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -672.654638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.654638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.654638 (E_RNA) where: Base-Base interactions energy: -447.213 where: short stacking energy: -205.939 Base-Backbone interact. energy: -0.480 local terms energy: -224.961804 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -66.043 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -638.440049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.440049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.440049 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -189.330 Base-Backbone interact. energy: -1.210 local terms energy: -212.417459 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -603.290079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.290079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290079 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -178.956 Base-Backbone interact. energy: 0.985 local terms energy: -211.881448 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -538.967373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.967373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967373 (E_RNA) where: Base-Base interactions energy: -342.254 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.269 local terms energy: -196.444300 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -472.628100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.628100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.628100 (E_RNA) where: Base-Base interactions energy: -287.507 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.940 local terms energy: -184.181140 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -418.126944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.126944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.126944 (E_RNA) where: Base-Base interactions energy: -250.175 where: short stacking energy: -126.011 Base-Backbone interact. energy: -0.751 local terms energy: -167.200718 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -36.396 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -423.398494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.398494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.398494 (E_RNA) where: Base-Base interactions energy: -256.932 where: short stacking energy: -114.520 Base-Backbone interact. energy: -1.389 local terms energy: -165.077706 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -257.650392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.650392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.650392 (E_RNA) where: Base-Base interactions energy: -116.566 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.557 local terms energy: -140.527533 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -185.654696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.654696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.654696 (E_RNA) where: Base-Base interactions energy: -63.429 where: short stacking energy: -63.123 Base-Backbone interact. energy: -1.205 local terms energy: -121.020061 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -175.402478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.402478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.402478 (E_RNA) where: Base-Base interactions energy: -77.493 where: short stacking energy: -40.308 Base-Backbone interact. energy: -0.935 local terms energy: -96.974009 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: 8.268 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: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -670.140269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.140269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.140269 (E_RNA) where: Base-Base interactions energy: -460.041 where: short stacking energy: -194.505 Base-Backbone interact. energy: 0.189 local terms energy: -210.287679 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -632.112408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.112408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.112408 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -194.910 Base-Backbone interact. energy: -1.293 local terms energy: -211.575670 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -55.336 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -609.628265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.628265 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -178.619 Base-Backbone interact. energy: -0.636 local terms energy: -213.339221 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -542.937294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.937294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937294 (E_RNA) where: Base-Base interactions energy: -343.667 where: short stacking energy: -152.361 Base-Backbone interact. energy: -1.109 local terms energy: -198.161296 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -468.101045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.101045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101045 (E_RNA) where: Base-Base interactions energy: -280.267 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.573 local terms energy: -187.261077 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -372.510974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.510974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.510974 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.432 local terms energy: -161.711565 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -20.252 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -418.170173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.170173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.170173 (E_RNA) where: Base-Base interactions energy: -273.038 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.517 local terms energy: -144.615007 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -274.052632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.052632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.052632 (E_RNA) where: Base-Base interactions energy: -128.715 where: short stacking energy: -79.949 Base-Backbone interact. energy: -0.227 local terms energy: -145.111078 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -168.153561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.153561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.153561 (E_RNA) where: Base-Base interactions energy: -47.399 where: short stacking energy: -39.073 Base-Backbone interact. energy: -0.778 local terms energy: -119.976053 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: 7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -187.730599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.730599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.730599 (E_RNA) where: Base-Base interactions energy: -80.005 where: short stacking energy: -57.832 Base-Backbone interact. energy: -1.083 local terms energy: -106.643054 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: 3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -685.208042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.208042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.208042 (E_RNA) where: Base-Base interactions energy: -456.626 where: short stacking energy: -188.364 Base-Backbone interact. energy: 0.363 local terms energy: -228.945010 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -619.321658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.321658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.321658 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -187.560 Base-Backbone interact. energy: -0.362 local terms energy: -198.887023 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -565.293105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293105 (E_RNA) where: Base-Base interactions energy: -362.282 where: short stacking energy: -182.188 Base-Backbone interact. energy: -0.083 local terms energy: -202.928051 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -58.519 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -513.849945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.849945 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.637 local terms energy: -189.833944 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -36.068 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -492.887523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.887523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.887523 (E_RNA) where: Base-Base interactions energy: -287.852 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.624 local terms energy: -204.411609 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -45.586 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: 281 Temperature: 1.150000 Total energy: -439.171090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.171090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.171090 (E_RNA) where: Base-Base interactions energy: -270.014 where: short stacking energy: -108.435 Base-Backbone interact. energy: -0.293 local terms energy: -168.863755 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -24.268 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -364.018872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.018872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.018872 (E_RNA) where: Base-Base interactions energy: -214.041 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.308 local terms energy: -149.669772 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -212.578382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.578382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.578382 (E_RNA) where: Base-Base interactions energy: -98.411 where: short stacking energy: -61.381 Base-Backbone interact. energy: -2.396 local terms energy: -111.770506 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -18.106 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -245.188436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.188436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.188436 (E_RNA) where: Base-Base interactions energy: -126.716 where: short stacking energy: -57.005 Base-Backbone interact. energy: -2.162 local terms energy: -116.310207 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -159.032944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.032944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.032944 (E_RNA) where: Base-Base interactions energy: -51.307 where: short stacking energy: -42.845 Base-Backbone interact. energy: -0.320 local terms energy: -107.406113 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: 14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -673.784750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.784750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.784750 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -195.151 Base-Backbone interact. energy: -0.817 local terms energy: -213.767489 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -57.965 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -623.833807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.833807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.833807 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.849 local terms energy: -221.349492 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -566.815669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.815669 (E_RNA) where: Base-Base interactions energy: -355.966 where: short stacking energy: -155.425 Base-Backbone interact. energy: -2.013 local terms energy: -208.836463 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -52.539 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -502.594323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.594323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.594323 (E_RNA) where: Base-Base interactions energy: -316.752 where: short stacking energy: -147.572 Base-Backbone interact. energy: 0.249 local terms energy: -186.091563 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -45.033 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -454.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.799653 (E_RNA) where: Base-Base interactions energy: -273.716 where: short stacking energy: -132.477 Base-Backbone interact. energy: 1.594 local terms energy: -182.678357 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -42.399 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -448.876225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.876225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876225 (E_RNA) where: Base-Base interactions energy: -271.410 where: short stacking energy: -138.110 Base-Backbone interact. energy: -1.102 local terms energy: -176.364263 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -209.274079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.274079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.274079 (E_RNA) where: Base-Base interactions energy: -75.032 where: short stacking energy: -64.779 Base-Backbone interact. energy: 0.391 local terms energy: -134.632865 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -352.491764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.491764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.491764 (E_RNA) where: Base-Base interactions energy: -191.567 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.023 local terms energy: -160.901766 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -256.686509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.686509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.686509 (E_RNA) where: Base-Base interactions energy: -133.149 where: short stacking energy: -70.203 Base-Backbone interact. energy: 0.093 local terms energy: -123.630733 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -15.451 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: 282 Temperature: 1.350000 Total energy: -183.090317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.090317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.090317 (E_RNA) where: Base-Base interactions energy: -59.259 where: short stacking energy: -51.540 Base-Backbone interact. energy: 0.974 local terms energy: -124.805686 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: 1.180 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: 283 Temperature: 0.900000 Total energy: -668.580614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.580614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.580614 (E_RNA) where: Base-Base interactions energy: -448.043 where: short stacking energy: -197.615 Base-Backbone interact. energy: -0.319 local terms energy: -220.217701 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -63.324 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -616.287347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.287347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.287347 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -188.683 Base-Backbone interact. energy: -1.505 local terms energy: -204.441735 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -603.892823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892823 (E_RNA) where: Base-Base interactions energy: -396.197 where: short stacking energy: -190.916 Base-Backbone interact. energy: -0.439 local terms energy: -207.256733 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -514.058381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.058381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.058381 (E_RNA) where: Base-Base interactions energy: -328.111 where: short stacking energy: -155.847 Base-Backbone interact. energy: 0.232 local terms energy: -186.179255 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -42.353 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: 283 Temperature: 1.100000 Total energy: -463.827583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.827583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.827583 (E_RNA) where: Base-Base interactions energy: -274.712 where: short stacking energy: -134.836 Base-Backbone interact. energy: 0.210 local terms energy: -189.325666 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -384.846105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.846105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.846105 (E_RNA) where: Base-Base interactions energy: -227.783 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.475 local terms energy: -156.588214 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -26.643 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -243.090535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.090535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.090535 (E_RNA) where: Base-Base interactions energy: -115.452 where: short stacking energy: -78.625 Base-Backbone interact. energy: 0.035 local terms energy: -127.673549 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -330.598721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.598721 (E_RNA) where: Base-Base interactions energy: -186.747 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.865 local terms energy: -142.985881 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -239.151636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.151636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.151636 (E_RNA) where: Base-Base interactions energy: -107.313 where: short stacking energy: -78.935 Base-Backbone interact. energy: 0.060 local terms energy: -131.898221 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -190.277299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.277299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.277299 (E_RNA) where: Base-Base interactions energy: -83.401 where: short stacking energy: -48.714 Base-Backbone interact. energy: 4.070 local terms energy: -110.946536 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: 11.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -674.136111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.136111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.136111 (E_RNA) where: Base-Base interactions energy: -446.930 where: short stacking energy: -200.928 Base-Backbone interact. energy: -1.515 local terms energy: -225.691853 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -70.985 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: 284 Temperature: 0.950000 Total energy: -625.522564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.522564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.522564 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -190.917 Base-Backbone interact. energy: -0.314 local terms energy: -216.933744 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -64.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -605.864921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.864921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864921 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -181.197 Base-Backbone interact. energy: -0.505 local terms energy: -205.774671 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -55.552 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -512.611386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.611386 (E_RNA) where: Base-Base interactions energy: -323.720 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.473 local terms energy: -188.417814 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -459.016623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.016623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016623 (E_RNA) where: Base-Base interactions energy: -282.587 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.100 local terms energy: -176.329374 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -382.408394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.408394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.408394 (E_RNA) where: Base-Base interactions energy: -217.608 where: short stacking energy: -116.672 Base-Backbone interact. energy: 0.554 local terms energy: -165.354148 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -357.202201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.202201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.202201 (E_RNA) where: Base-Base interactions energy: -212.899 where: short stacking energy: -105.014 Base-Backbone interact. energy: -1.023 local terms energy: -143.280701 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -192.146539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.146539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.146539 (E_RNA) where: Base-Base interactions energy: -78.704 where: short stacking energy: -57.302 Base-Backbone interact. energy: -0.900 local terms energy: -112.541903 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -3.807 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: 284 Temperature: 1.300000 Total energy: -205.963699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.963699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.963699 (E_RNA) where: Base-Base interactions energy: -74.634 where: short stacking energy: -50.847 Base-Backbone interact. energy: 0.574 local terms energy: -131.903593 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -171.426817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.426817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.426817 (E_RNA) where: Base-Base interactions energy: -61.855 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.889 local terms energy: -108.683500 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -668.689057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.689057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.689057 (E_RNA) where: Base-Base interactions energy: -449.801 where: short stacking energy: -191.428 Base-Backbone interact. energy: -1.186 local terms energy: -217.701786 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -602.069691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069691 (E_RNA) where: Base-Base interactions energy: -397.611 where: short stacking energy: -181.055 Base-Backbone interact. energy: -0.661 local terms energy: -203.797970 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -611.489787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.489787 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.077 local terms energy: -204.798369 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -63.561 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -529.662393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.662393 (E_RNA) where: Base-Base interactions energy: -334.655 where: short stacking energy: -145.382 Base-Backbone interact. energy: -1.763 local terms energy: -193.244404 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -475.992777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.992777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992777 (E_RNA) where: Base-Base interactions energy: -300.523 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.347 local terms energy: -175.122907 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -403.197691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.197691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.197691 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.566 local terms energy: -173.447940 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -363.746897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.746897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.746897 (E_RNA) where: Base-Base interactions energy: -201.633 where: short stacking energy: -102.892 Base-Backbone interact. energy: -0.473 local terms energy: -161.641344 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -197.633349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.633349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.633349 (E_RNA) where: Base-Base interactions energy: -62.683 where: short stacking energy: -46.855 Base-Backbone interact. energy: 1.146 local terms energy: -136.096526 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.690 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: 285 Temperature: 1.300000 Total energy: -186.504852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.504852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.504852 (E_RNA) where: Base-Base interactions energy: -59.853 where: short stacking energy: -59.853 Base-Backbone interact. energy: -0.737 local terms energy: -125.914428 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.994 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -178.575069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.575069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.575069 (E_RNA) where: Base-Base interactions energy: -78.393 where: short stacking energy: -57.151 Base-Backbone interact. energy: -0.235 local terms energy: -99.947053 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -1.699 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -674.810410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.810410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.810410 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -196.788 Base-Backbone interact. energy: -1.000 local terms energy: -229.281219 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -69.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -600.979487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979487 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.743 local terms energy: -204.480999 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -49.848 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -605.272412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272412 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -182.407 Base-Backbone interact. energy: 0.355 local terms energy: -210.188096 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -65.505 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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -527.960234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.960234 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -149.408 Base-Backbone interact. energy: -2.138 local terms energy: -187.057776 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -482.713748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.713748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.713748 (E_RNA) where: Base-Base interactions energy: -293.644 where: short stacking energy: -135.086 Base-Backbone interact. energy: -1.070 local terms energy: -188.000416 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -414.872652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.872652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.872652 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.667 local terms energy: -159.307027 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -352.257526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.257526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.257526 (E_RNA) where: Base-Base interactions energy: -196.560 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.429 local terms energy: -155.269024 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -190.152135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.152135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.152135 (E_RNA) where: Base-Base interactions energy: -60.677 where: short stacking energy: -56.784 Base-Backbone interact. energy: 1.766 local terms energy: -131.241263 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: 5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -179.466339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.466339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.466339 (E_RNA) where: Base-Base interactions energy: -50.033 where: short stacking energy: -49.843 Base-Backbone interact. energy: -0.628 local terms energy: -128.805936 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -180.834957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.834957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.834957 (E_RNA) where: Base-Base interactions energy: -60.037 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.379 local terms energy: -120.419186 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 6.537 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -670.273468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.273468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.273468 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -202.553 Base-Backbone interact. energy: -0.406 local terms energy: -221.604639 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -617.994432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.994432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.994432 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -180.005 Base-Backbone interact. energy: 1.712 local terms energy: -210.056515 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -608.573155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573155 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -189.346 Base-Backbone interact. energy: -0.473 local terms energy: -212.088676 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -512.392008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.392008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.392008 (E_RNA) where: Base-Base interactions energy: -338.195 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.445 local terms energy: -174.641466 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -451.538919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.538919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.538919 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.365 local terms energy: -169.746358 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -424.541076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.541076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.541076 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -126.092 Base-Backbone interact. energy: 0.880 local terms energy: -165.259010 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -309.880107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.880107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.880107 (E_RNA) where: Base-Base interactions energy: -164.379 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.209 local terms energy: -145.292194 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -190.803334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.803334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.803334 (E_RNA) where: Base-Base interactions energy: -56.721 where: short stacking energy: -48.262 Base-Backbone interact. energy: -0.632 local terms energy: -133.449996 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: 2.690 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -177.463933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.463933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.463933 (E_RNA) where: Base-Base interactions energy: -74.797 where: short stacking energy: -64.870 Base-Backbone interact. energy: 0.272 local terms energy: -102.939360 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: 6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -173.514396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.514396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.514396 (E_RNA) where: Base-Base interactions energy: -49.647 where: short stacking energy: -31.629 Base-Backbone interact. energy: -1.790 local terms energy: -122.076752 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: 4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -670.109540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.109540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.109540 (E_RNA) where: Base-Base interactions energy: -453.944 where: short stacking energy: -197.060 Base-Backbone interact. energy: -1.442 local terms energy: -214.723825 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -67.169 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -609.766607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.766607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.766607 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -167.580 Base-Backbone interact. energy: -2.066 local terms energy: -208.892901 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -615.761738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.761738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.761738 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -187.348 Base-Backbone interact. energy: -0.390 local terms energy: -209.263893 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -541.265193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.265193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.265193 (E_RNA) where: Base-Base interactions energy: -360.966 where: short stacking energy: -156.062 Base-Backbone interact. energy: -1.347 local terms energy: -178.952145 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -462.243319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.243319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.243319 (E_RNA) where: Base-Base interactions energy: -278.193 where: short stacking energy: -128.823 Base-Backbone interact. energy: -2.118 local terms energy: -181.932710 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -38.940 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: 288 Temperature: 1.150000 Total energy: -411.135228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.135228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.135228 (E_RNA) where: Base-Base interactions energy: -251.495 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.612 local terms energy: -159.027654 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -29.908 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -305.794955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.794955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.794955 (E_RNA) where: Base-Base interactions energy: -160.479 where: short stacking energy: -91.609 Base-Backbone interact. energy: -0.477 local terms energy: -144.838471 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -179.648239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.648239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.648239 (E_RNA) where: Base-Base interactions energy: -55.395 where: short stacking energy: -46.537 Base-Backbone interact. energy: -0.904 local terms energy: -123.349905 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: 5.744 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -199.670502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.670502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.670502 (E_RNA) where: Base-Base interactions energy: -88.444 where: short stacking energy: -54.141 Base-Backbone interact. energy: 0.669 local terms energy: -111.895396 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -162.629990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.629990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.629990 (E_RNA) where: Base-Base interactions energy: -51.587 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.469 local terms energy: -110.574267 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: 7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -662.401783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.401783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.401783 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -200.478 Base-Backbone interact. energy: -0.662 local terms energy: -223.858840 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -622.313996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.313996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.313996 (E_RNA) where: Base-Base interactions energy: -404.223 where: short stacking energy: -191.237 Base-Backbone interact. energy: -0.109 local terms energy: -217.981595 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -603.421321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.421321 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -181.520 Base-Backbone interact. energy: -1.375 local terms energy: -203.868490 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -23.758 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -529.619845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.619845 (E_RNA) where: Base-Base interactions energy: -335.365 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.797 local terms energy: -193.457544 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -44.482 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -473.305473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.305473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.305473 (E_RNA) where: Base-Base interactions energy: -311.393 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.598 local terms energy: -161.313784 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -471.100665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.100665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.100665 (E_RNA) where: Base-Base interactions energy: -293.613 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.133 local terms energy: -177.353834 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -38.296 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -305.391764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.391764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.391764 (E_RNA) where: Base-Base interactions energy: -165.994 where: short stacking energy: -89.138 Base-Backbone interact. energy: 1.520 local terms energy: -140.917785 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -187.977738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.977738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.977738 (E_RNA) where: Base-Base interactions energy: -66.211 where: short stacking energy: -54.499 Base-Backbone interact. energy: -0.459 local terms energy: -121.308352 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -181.613610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.613610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.613610 (E_RNA) where: Base-Base interactions energy: -65.892 where: short stacking energy: -54.325 Base-Backbone interact. energy: 0.014 local terms energy: -115.735705 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -163.955363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.955363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.955363 (E_RNA) where: Base-Base interactions energy: -58.167 where: short stacking energy: -45.098 Base-Backbone interact. energy: -0.848 local terms energy: -104.941161 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: 8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -671.350662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.350662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.350662 (E_RNA) where: Base-Base interactions energy: -458.549 where: short stacking energy: -192.959 Base-Backbone interact. energy: -0.549 local terms energy: -212.252603 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -60.293 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -609.965522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.965522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.965522 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -192.094 Base-Backbone interact. energy: -0.514 local terms energy: -206.698253 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -34.301 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: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -608.816515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.816515 (E_RNA) where: Base-Base interactions energy: -391.268 where: short stacking energy: -181.420 Base-Backbone interact. energy: -1.375 local terms energy: -216.173340 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -56.054 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -563.828189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.828189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.828189 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -160.783 Base-Backbone interact. energy: 0.084 local terms energy: -209.480147 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -449.431947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.431947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.431947 (E_RNA) where: Base-Base interactions energy: -290.152 where: short stacking energy: -135.173 Base-Backbone interact. energy: -2.161 local terms energy: -157.118942 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -35.734 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -433.748454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.748454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.748454 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.665 local terms energy: -174.386121 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -287.657428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.657428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.657428 (E_RNA) where: Base-Base interactions energy: -154.873 where: short stacking energy: -91.348 Base-Backbone interact. energy: 1.318 local terms energy: -134.102101 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -202.617722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.617722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.617722 (E_RNA) where: Base-Base interactions energy: -64.239 where: short stacking energy: -47.515 Base-Backbone interact. energy: -1.379 local terms energy: -137.000335 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -171.008292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.008292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.008292 (E_RNA) where: Base-Base interactions energy: -51.822 where: short stacking energy: -50.862 Base-Backbone interact. energy: -1.353 local terms energy: -117.832645 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -16.745 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -165.071761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.071761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.071761 (E_RNA) where: Base-Base interactions energy: -55.822 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.967 local terms energy: -108.283268 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -0.977 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -663.123748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.123748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.123748 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -196.195 Base-Backbone interact. energy: -0.770 local terms energy: -218.840900 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -33.237 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: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -619.842426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.842426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.842426 (E_RNA) where: Base-Base interactions energy: -402.586 where: short stacking energy: -178.361 Base-Backbone interact. energy: -1.581 local terms energy: -215.675632 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -612.967201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.967201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.967201 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -185.596 Base-Backbone interact. energy: 0.448 local terms energy: -223.878662 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -66.467 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -572.634597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634597 (E_RNA) where: Base-Base interactions energy: -375.173 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.386 local terms energy: -197.075491 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -21.686 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -435.624621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.624621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.624621 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.177 local terms energy: -171.870900 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -434.675660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.675660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.675660 (E_RNA) where: Base-Base interactions energy: -274.874 where: short stacking energy: -119.300 Base-Backbone interact. energy: 0.286 local terms energy: -160.088250 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -314.431217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.431217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.431217 (E_RNA) where: Base-Base interactions energy: -176.513 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.544 local terms energy: -137.374893 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -186.930941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.930941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.930941 (E_RNA) where: Base-Base interactions energy: -56.855 where: short stacking energy: -39.286 Base-Backbone interact. energy: -1.189 local terms energy: -128.886538 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.781 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -189.367970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.367970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.367970 (E_RNA) where: Base-Base interactions energy: -70.302 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.541 local terms energy: -118.525234 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -28.660 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -181.651731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.651731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.651731 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -49.479 Base-Backbone interact. energy: 1.173 local terms energy: -125.223391 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -24.717 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -652.569986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.569986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.569986 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -191.486 Base-Backbone interact. energy: -0.913 local terms energy: -210.373123 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -661.522073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.522073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.522073 (E_RNA) where: Base-Base interactions energy: -443.023 where: short stacking energy: -192.049 Base-Backbone interact. energy: -1.527 local terms energy: -216.972741 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -68.474 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -581.172078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.172078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172078 (E_RNA) where: Base-Base interactions energy: -385.830 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.108 local terms energy: -195.234595 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -539.034051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.034051 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.432 local terms energy: -183.492252 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -444.691459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.691459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.691459 (E_RNA) where: Base-Base interactions energy: -279.798 where: short stacking energy: -130.866 Base-Backbone interact. energy: 0.126 local terms energy: -165.018811 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -414.886567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.886567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.886567 (E_RNA) where: Base-Base interactions energy: -260.378 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.533 local terms energy: -153.975282 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -265.857055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.857055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.857055 (E_RNA) where: Base-Base interactions energy: -119.450 where: short stacking energy: -68.079 Base-Backbone interact. energy: -1.380 local terms energy: -145.026365 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -218.285423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.285423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.285423 (E_RNA) where: Base-Base interactions energy: -76.175 where: short stacking energy: -48.787 Base-Backbone interact. energy: 0.756 local terms energy: -142.866576 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -188.560441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.560441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.560441 (E_RNA) where: Base-Base interactions energy: -81.332 where: short stacking energy: -55.151 Base-Backbone interact. energy: 0.918 local terms energy: -108.147397 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: 6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -168.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.033539 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -48.344 Base-Backbone interact. energy: 0.552 local terms energy: -103.983904 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -628.438619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.438619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.438619 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -179.390 Base-Backbone interact. energy: -0.277 local terms energy: -207.151753 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -53.350 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -666.085552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.085552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.085552 (E_RNA) where: Base-Base interactions energy: -445.919 where: short stacking energy: -195.922 Base-Backbone interact. energy: -0.043 local terms energy: -220.123951 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -65.256 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -591.720475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.720475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720475 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -186.899 Base-Backbone interact. energy: -0.226 local terms energy: -194.587988 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -545.126173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.126173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126173 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.264 local terms energy: -181.820384 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.594 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -455.157917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.157917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.157917 (E_RNA) where: Base-Base interactions energy: -279.129 where: short stacking energy: -131.500 Base-Backbone interact. energy: 1.386 local terms energy: -177.414621 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -408.753559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.753559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.753559 (E_RNA) where: Base-Base interactions energy: -252.128 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.398 local terms energy: -156.228026 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -31.325 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -265.416452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.416452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.416452 (E_RNA) where: Base-Base interactions energy: -119.050 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.335 local terms energy: -146.031140 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -187.727150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.727150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.727150 (E_RNA) where: Base-Base interactions energy: -71.140 where: short stacking energy: -62.375 Base-Backbone interact. energy: -0.277 local terms energy: -116.310238 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -2.837 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: 293 Temperature: 1.300000 Total energy: -165.184105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.184105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.184105 (E_RNA) where: Base-Base interactions energy: -58.963 where: short stacking energy: -49.126 Base-Backbone interact. energy: 2.944 local terms energy: -109.165140 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: 12.821 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -171.326639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.326639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.326639 (E_RNA) where: Base-Base interactions energy: -57.702 where: short stacking energy: -48.511 Base-Backbone interact. energy: 0.039 local terms energy: -113.664064 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -3.803 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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -676.116144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.116144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.116144 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -195.688 Base-Backbone interact. energy: -0.578 local terms energy: -230.333146 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -64.074 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -637.017705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.017705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.017705 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -185.179 Base-Backbone interact. energy: -1.405 local terms energy: -216.864297 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -605.007069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007069 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -190.112 Base-Backbone interact. energy: -0.227 local terms energy: -209.425314 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -61.850 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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -556.044868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.044868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044868 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.671 local terms energy: -197.703227 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -58.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -450.620803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.620803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.620803 (E_RNA) where: Base-Base interactions energy: -275.201 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.787 local terms energy: -174.632189 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -397.180160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.180160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.180160 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -116.009 Base-Backbone interact. energy: -0.287 local terms energy: -159.309883 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -239.744517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.744517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.744517 (E_RNA) where: Base-Base interactions energy: -103.695 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.656 local terms energy: -135.392863 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -7.058 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -188.471277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.471277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.471277 (E_RNA) where: Base-Base interactions energy: -59.324 where: short stacking energy: -55.339 Base-Backbone interact. energy: 3.829 local terms energy: -132.976680 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -188.513103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.513103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.513103 (E_RNA) where: Base-Base interactions energy: -56.285 where: short stacking energy: -40.782 Base-Backbone interact. energy: -0.251 local terms energy: -131.977710 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -173.782046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.782046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.782046 (E_RNA) where: Base-Base interactions energy: -50.470 where: short stacking energy: -45.712 Base-Backbone interact. energy: -0.828 local terms energy: -122.483539 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: 2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -668.974766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.974766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.974766 (E_RNA) where: Base-Base interactions energy: -450.515 where: short stacking energy: -198.161 Base-Backbone interact. energy: 0.017 local terms energy: -218.477440 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -612.746958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.746958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.746958 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.223 local terms energy: -200.869259 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -617.742468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.742468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742468 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -188.865 Base-Backbone interact. energy: -0.568 local terms energy: -218.071577 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -537.175106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.175106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.175106 (E_RNA) where: Base-Base interactions energy: -361.694 where: short stacking energy: -158.883 Base-Backbone interact. energy: -1.338 local terms energy: -174.142369 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -36.330 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: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -462.858968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.858968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.858968 (E_RNA) where: Base-Base interactions energy: -281.495 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.918 local terms energy: -180.446451 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -419.333408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.333408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.333408 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -120.296 Base-Backbone interact. energy: 0.079 local terms energy: -171.488441 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -295.736278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.736278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.736278 (E_RNA) where: Base-Base interactions energy: -156.401 where: short stacking energy: -92.323 Base-Backbone interact. energy: -0.933 local terms energy: -138.402460 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -11.434 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: 295 Temperature: 1.250000 Total energy: -192.863145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.863145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.863145 (E_RNA) where: Base-Base interactions energy: -65.148 where: short stacking energy: -43.081 Base-Backbone interact. energy: -1.368 local terms energy: -126.347493 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: 2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -192.929916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.929916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.929916 (E_RNA) where: Base-Base interactions energy: -77.342 where: short stacking energy: -54.211 Base-Backbone interact. energy: 2.337 local terms energy: -117.925616 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -165.675133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.675133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.675133 (E_RNA) where: Base-Base interactions energy: -52.560 where: short stacking energy: -29.785 Base-Backbone interact. energy: -0.571 local terms energy: -112.544808 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: 11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -673.298048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.298048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.298048 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -199.811 Base-Backbone interact. energy: -1.208 local terms energy: -230.653610 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -68.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -618.994650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.994650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.994650 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -179.866 Base-Backbone interact. energy: -0.565 local terms energy: -206.836888 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -31.085 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -613.262096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.262096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.262096 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -188.650 Base-Backbone interact. energy: -1.377 local terms energy: -212.487307 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -501.651670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.651670 (E_RNA) where: Base-Base interactions energy: -322.036 where: short stacking energy: -139.106 Base-Backbone interact. energy: 2.686 local terms energy: -182.301561 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -429.071780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.071780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.071780 (E_RNA) where: Base-Base interactions energy: -248.644 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.464 local terms energy: -179.964719 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -442.104504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.104504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.104504 (E_RNA) where: Base-Base interactions energy: -256.210 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.962 local terms energy: -184.932329 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -293.056089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.056089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.056089 (E_RNA) where: Base-Base interactions energy: -160.241 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.626 local terms energy: -132.188417 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -220.001531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.001531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.001531 (E_RNA) where: Base-Base interactions energy: -101.098 where: short stacking energy: -83.014 Base-Backbone interact. energy: -0.416 local terms energy: -118.487171 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -9.085 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -192.922075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.922075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.922075 (E_RNA) where: Base-Base interactions energy: -73.762 where: short stacking energy: -70.835 Base-Backbone interact. energy: 0.199 local terms energy: -119.359377 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -19.838 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -160.255086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.255086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.255086 (E_RNA) where: Base-Base interactions energy: -54.114 where: short stacking energy: -43.310 Base-Backbone interact. energy: 0.592 local terms energy: -106.733648 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: 4.730 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -678.854962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.854962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.854962 (E_RNA) where: Base-Base interactions energy: -449.771 where: short stacking energy: -199.919 Base-Backbone interact. energy: -0.091 local terms energy: -228.993032 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -33.327 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -623.448809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.448809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.448809 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -193.251 Base-Backbone interact. energy: -0.027 local terms energy: -221.252632 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -596.529222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529222 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.592 local terms energy: -200.610213 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -56.909 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -533.930596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.930596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.930596 (E_RNA) where: Base-Base interactions energy: -341.454 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.093 local terms energy: -192.383567 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -51.269 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -431.334818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.334818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.334818 (E_RNA) where: Base-Base interactions energy: -255.916 where: short stacking energy: -118.063 Base-Backbone interact. energy: -1.363 local terms energy: -174.055658 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -25.474 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -448.418448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.418448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.418448 (E_RNA) where: Base-Base interactions energy: -271.525 where: short stacking energy: -128.453 Base-Backbone interact. energy: -1.290 local terms energy: -175.603422 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -39.465 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -302.516123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.516123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.516123 (E_RNA) where: Base-Base interactions energy: -162.182 where: short stacking energy: -88.454 Base-Backbone interact. energy: 1.154 local terms energy: -141.488578 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -207.013603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.013603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.013603 (E_RNA) where: Base-Base interactions energy: -75.111 where: short stacking energy: -53.562 Base-Backbone interact. energy: 0.678 local terms energy: -132.580485 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -185.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.841018 (E_RNA) where: Base-Base interactions energy: -54.891 where: short stacking energy: -38.124 Base-Backbone interact. energy: -2.178 local terms energy: -128.771818 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: 3.649 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -169.946689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.946689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.946689 (E_RNA) where: Base-Base interactions energy: -56.602 where: short stacking energy: -44.735 Base-Backbone interact. energy: -1.321 local terms energy: -112.024216 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -664.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.049932 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -190.472 Base-Backbone interact. energy: -1.518 local terms energy: -225.020541 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -617.714445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.714445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.714445 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -194.938 Base-Backbone interact. energy: -0.161 local terms energy: -212.108740 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -599.196261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.196261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196261 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -177.737 Base-Backbone interact. energy: 0.493 local terms energy: -202.909751 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -47.541 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -557.310759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.310759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.310759 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.152 local terms energy: -185.851268 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -459.292276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.292276 (E_RNA) where: Base-Base interactions energy: -277.729 where: short stacking energy: -134.108 Base-Backbone interact. energy: -2.250 local terms energy: -179.313183 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -34.226 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -403.615018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.615018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.615018 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -118.062 Base-Backbone interact. energy: 1.305 local terms energy: -165.058593 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -24.161 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -316.746907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.746907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.746907 (E_RNA) where: Base-Base interactions energy: -166.240 where: short stacking energy: -96.880 Base-Backbone interact. energy: 1.232 local terms energy: -151.738035 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -20.481 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -206.885914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.885914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.885914 (E_RNA) where: Base-Base interactions energy: -58.035 where: short stacking energy: -57.956 Base-Backbone interact. energy: 0.716 local terms energy: -149.567198 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -13.718 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -195.015937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.015937 (E_RNA) where: Base-Base interactions energy: -60.549 where: short stacking energy: -37.533 Base-Backbone interact. energy: -2.469 local terms energy: -131.997423 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -27.630 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -159.192637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.192637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.192637 (E_RNA) where: Base-Base interactions energy: -47.391 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.724 local terms energy: -111.078544 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: 5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -671.448769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.448769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.448769 (E_RNA) where: Base-Base interactions energy: -447.099 where: short stacking energy: -197.213 Base-Backbone interact. energy: -1.758 local terms energy: -222.591863 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -628.442175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.442175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.442175 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -190.988 Base-Backbone interact. energy: 0.442 local terms energy: -213.225806 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -604.306173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306173 (E_RNA) where: Base-Base interactions energy: -386.483 where: short stacking energy: -183.419 Base-Backbone interact. energy: -1.208 local terms energy: -216.614732 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -541.387938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.387938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387938 (E_RNA) where: Base-Base interactions energy: -351.791 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.763 local terms energy: -188.834567 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -477.392584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.392584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.392584 (E_RNA) where: Base-Base interactions energy: -296.097 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.254 local terms energy: -181.042297 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -390.667020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.667020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.667020 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.442 local terms energy: -150.860040 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -304.808986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.808986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.808986 (E_RNA) where: Base-Base interactions energy: -151.564 where: short stacking energy: -75.136 Base-Backbone interact. energy: -0.750 local terms energy: -152.494607 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -22.532 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -187.339061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.339061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.339061 (E_RNA) where: Base-Base interactions energy: -58.140 where: short stacking energy: -48.919 Base-Backbone interact. energy: -0.422 local terms energy: -128.777772 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -20.647 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: 299 Temperature: 1.300000 Total energy: -178.137992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.137992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.137992 (E_RNA) where: Base-Base interactions energy: -55.119 where: short stacking energy: -45.886 Base-Backbone interact. energy: 0.559 local terms energy: -123.577933 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: 10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -183.248851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.248851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.248851 (E_RNA) where: Base-Base interactions energy: -59.628 where: short stacking energy: -48.936 Base-Backbone interact. energy: 0.004 local terms energy: -123.625166 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -661.746612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.746612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.746612 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -187.229 Base-Backbone interact. energy: 1.188 local terms energy: -224.485781 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -623.100151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.100151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.100151 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -192.908 Base-Backbone interact. energy: 0.615 local terms energy: -205.175201 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -606.779244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779244 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.870 local terms energy: -214.748525 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -61.780 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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -565.305393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.305393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.305393 (E_RNA) where: Base-Base interactions energy: -363.898 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.043 local terms energy: -201.364708 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -446.327250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.327250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.327250 (E_RNA) where: Base-Base interactions energy: -278.715 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.283 local terms energy: -167.328954 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -38.670 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: 300 Temperature: 1.150000 Total energy: -452.045230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045230 (E_RNA) where: Base-Base interactions energy: -271.573 where: short stacking energy: -122.522 Base-Backbone interact. energy: 0.113 local terms energy: -180.584929 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -342.914350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.914350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.914350 (E_RNA) where: Base-Base interactions energy: -188.350 where: short stacking energy: -87.502 Base-Backbone interact. energy: -1.045 local terms energy: -153.519530 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -192.619158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.619158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.619158 (E_RNA) where: Base-Base interactions energy: -68.427 where: short stacking energy: -49.338 Base-Backbone interact. energy: 0.184 local terms energy: -124.376016 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -26.304 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -182.540126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.540126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.540126 (E_RNA) where: Base-Base interactions energy: -68.532 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.391 local terms energy: -113.616958 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: 12.428 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -179.547436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.547436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.547436 (E_RNA) where: Base-Base interactions energy: -49.020 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.573 local terms energy: -129.954630 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -8.300 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: 301 Temperature: 0.900000 Total energy: -680.099720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.099720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.099720 (E_RNA) where: Base-Base interactions energy: -456.140 where: short stacking energy: -210.161 Base-Backbone interact. energy: -1.034 local terms energy: -222.925796 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -621.961614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.961614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.961614 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -192.018 Base-Backbone interact. energy: -2.944 local terms energy: -207.328935 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -618.860498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.860498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.860498 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -189.501 Base-Backbone interact. energy: -1.163 local terms energy: -201.129485 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -56.099 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -537.888156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.888156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.888156 (E_RNA) where: Base-Base interactions energy: -350.059 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.436 local terms energy: -187.393718 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -452.645949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.645949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.645949 (E_RNA) where: Base-Base interactions energy: -266.526 where: short stacking energy: -126.529 Base-Backbone interact. energy: 0.187 local terms energy: -186.306972 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -360.842903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.842903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.842903 (E_RNA) where: Base-Base interactions energy: -197.896 where: short stacking energy: -104.648 Base-Backbone interact. energy: -0.122 local terms energy: -162.824136 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -17.159 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -416.345956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.345956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.345956 (E_RNA) where: Base-Base interactions energy: -252.581 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.332 local terms energy: -163.432488 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -36.293 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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -191.013994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.013994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.013994 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -52.336 Base-Backbone interact. energy: 0.423 local terms energy: -122.518282 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -4.824 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -201.987300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.987300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.987300 (E_RNA) where: Base-Base interactions energy: -95.283 where: short stacking energy: -61.230 Base-Backbone interact. energy: 0.370 local terms energy: -107.074970 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -165.356219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.356219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.356219 (E_RNA) where: Base-Base interactions energy: -42.889 where: short stacking energy: -39.194 Base-Backbone interact. energy: -0.493 local terms energy: -121.974650 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -690.366862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.366862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.366862 (E_RNA) where: Base-Base interactions energy: -465.227 where: short stacking energy: -201.472 Base-Backbone interact. energy: -0.517 local terms energy: -224.623403 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -63.796 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -588.820605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820605 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.143 local terms energy: -208.980242 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -615.638005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.638005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.638005 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -171.571 Base-Backbone interact. energy: -1.005 local terms energy: -217.154795 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -53.910 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -562.274923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.274923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274923 (E_RNA) where: Base-Base interactions energy: -352.432 where: short stacking energy: -161.948 Base-Backbone interact. energy: -1.253 local terms energy: -208.590748 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -32.684 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -424.905580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.905580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.905580 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -121.725 Base-Backbone interact. energy: 0.572 local terms energy: -169.409519 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -32.180 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -384.157957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.157957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.157957 (E_RNA) where: Base-Base interactions energy: -236.367 where: short stacking energy: -105.153 Base-Backbone interact. energy: -0.353 local terms energy: -147.438012 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -390.128560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.128560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.128560 (E_RNA) where: Base-Base interactions energy: -234.097 where: short stacking energy: -108.672 Base-Backbone interact. energy: -1.107 local terms energy: -154.924463 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -24.200 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -238.457038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.457038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.457038 (E_RNA) where: Base-Base interactions energy: -91.271 where: short stacking energy: -53.154 Base-Backbone interact. energy: 0.255 local terms energy: -147.441046 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -185.549231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.549231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.549231 (E_RNA) where: Base-Base interactions energy: -47.882 where: short stacking energy: -47.882 Base-Backbone interact. energy: -0.250 local terms energy: -137.418089 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -174.519909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.519909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.519909 (E_RNA) where: Base-Base interactions energy: -69.935 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.270 local terms energy: -104.314888 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: 5.504 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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -683.749785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.749785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.749785 (E_RNA) where: Base-Base interactions energy: -454.801 where: short stacking energy: -199.569 Base-Backbone interact. energy: -1.561 local terms energy: -227.387688 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -66.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -612.467949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.467949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.467949 (E_RNA) where: Base-Base interactions energy: -408.169 where: short stacking energy: -176.962 Base-Backbone interact. energy: -0.640 local terms energy: -203.658918 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -578.653128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.653128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653128 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -181.723 Base-Backbone interact. energy: -0.094 local terms energy: -199.220413 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -546.683776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.683776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683776 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -158.792 Base-Backbone interact. energy: 0.418 local terms energy: -179.591888 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -433.311254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.311254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.311254 (E_RNA) where: Base-Base interactions energy: -274.318 where: short stacking energy: -126.258 Base-Backbone interact. energy: -0.738 local terms energy: -158.254999 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -398.744461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.744461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.744461 (E_RNA) where: Base-Base interactions energy: -227.071 where: short stacking energy: -103.414 Base-Backbone interact. energy: -1.502 local terms energy: -170.172235 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -29.683 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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -377.309530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.309530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.309530 (E_RNA) where: Base-Base interactions energy: -234.992 where: short stacking energy: -107.985 Base-Backbone interact. energy: -1.904 local terms energy: -140.413252 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -22.605 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: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -186.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.658522 (E_RNA) where: Base-Base interactions energy: -69.122 where: short stacking energy: -55.455 Base-Backbone interact. energy: -0.450 local terms energy: -117.086129 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -12.555 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -182.322666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.322666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.322666 (E_RNA) where: Base-Base interactions energy: -63.865 where: short stacking energy: -47.688 Base-Backbone interact. energy: 1.419 local terms energy: -119.876978 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -167.589156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.589156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.589156 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -35.755 Base-Backbone interact. energy: -1.082 local terms energy: -116.409736 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: 4.027 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: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -694.394103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.394103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.394103 (E_RNA) where: Base-Base interactions energy: -474.612 where: short stacking energy: -199.053 Base-Backbone interact. energy: -0.010 local terms energy: -219.771572 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -61.032 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -614.452001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.452001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.452001 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -188.603 Base-Backbone interact. energy: -1.035 local terms energy: -211.125018 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -28.175 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -584.396148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396148 (E_RNA) where: Base-Base interactions energy: -371.924 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.844 local terms energy: -211.628436 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -54.596 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -592.244795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244795 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.678 local terms energy: -206.510399 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -61.223 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -447.234741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.234741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.234741 (E_RNA) where: Base-Base interactions energy: -254.180 where: short stacking energy: -129.821 Base-Backbone interact. energy: 1.424 local terms energy: -194.477912 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -423.969104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.969104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.969104 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -125.575 Base-Backbone interact. energy: -1.182 local terms energy: -155.372777 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -379.435629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.435629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.435629 (E_RNA) where: Base-Base interactions energy: -225.924 where: short stacking energy: -100.596 Base-Backbone interact. energy: -1.020 local terms energy: -152.491642 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -215.918278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.918278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.918278 (E_RNA) where: Base-Base interactions energy: -84.613 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.546 local terms energy: -130.759445 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: 5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -181.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.173179 (E_RNA) where: Base-Base interactions energy: -67.832 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.978 local terms energy: -112.363197 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -185.276928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.276928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.276928 (E_RNA) where: Base-Base interactions energy: -54.700 where: short stacking energy: -51.483 Base-Backbone interact. energy: 0.797 local terms energy: -131.373545 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -686.847313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.847313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.847313 (E_RNA) where: Base-Base interactions energy: -465.683 where: short stacking energy: -191.699 Base-Backbone interact. energy: -1.159 local terms energy: -220.005877 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -613.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414050 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -175.442 Base-Backbone interact. energy: 0.621 local terms energy: -225.118028 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -42.490 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -559.928310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.928310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928310 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.962 local terms energy: -203.814108 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.981 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -594.611356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611356 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.904 local terms energy: -191.403425 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -429.940343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.940343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.940343 (E_RNA) where: Base-Base interactions energy: -255.034 where: short stacking energy: -124.758 Base-Backbone interact. energy: -1.639 local terms energy: -173.266720 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -390.691716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.691716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.691716 (E_RNA) where: Base-Base interactions energy: -230.735 where: short stacking energy: -118.111 Base-Backbone interact. energy: 0.412 local terms energy: -160.368945 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -34.921 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -411.324907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.324907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.324907 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.024 local terms energy: -156.703912 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -220.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.390697 (E_RNA) where: Base-Base interactions energy: -78.786 where: short stacking energy: -69.543 Base-Backbone interact. energy: -1.268 local terms energy: -140.337380 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -180.570702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.570702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.570702 (E_RNA) where: Base-Base interactions energy: -63.211 where: short stacking energy: -43.660 Base-Backbone interact. energy: 1.245 local terms energy: -118.605272 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: 2.853 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -160.683084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.683084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.683084 (E_RNA) where: Base-Base interactions energy: -46.835 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.608 local terms energy: -113.240707 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -686.693205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.693205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.693205 (E_RNA) where: Base-Base interactions energy: -456.935 where: short stacking energy: -198.601 Base-Backbone interact. energy: -2.398 local terms energy: -227.360340 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -613.164881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.164881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.164881 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -178.203 Base-Backbone interact. energy: -1.028 local terms energy: -205.590964 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -614.250698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.250698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.250698 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -188.724 Base-Backbone interact. energy: -0.608 local terms energy: -200.968866 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -543.379458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.379458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379458 (E_RNA) where: Base-Base interactions energy: -336.681 where: short stacking energy: -153.728 Base-Backbone interact. energy: 0.038 local terms energy: -206.736216 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -424.804284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.804284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.804284 (E_RNA) where: Base-Base interactions energy: -255.300 where: short stacking energy: -107.902 Base-Backbone interact. energy: -0.568 local terms energy: -168.936234 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -407.287864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.287864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.287864 (E_RNA) where: Base-Base interactions energy: -230.527 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.211 local terms energy: -176.550012 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -386.160046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.160046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.160046 (E_RNA) where: Base-Base interactions energy: -226.759 where: short stacking energy: -109.074 Base-Backbone interact. energy: 1.030 local terms energy: -160.431299 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -22.960 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -185.986992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.986992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.986992 (E_RNA) where: Base-Base interactions energy: -70.810 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.907 local terms energy: -114.269908 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -11.125 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -194.311282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.311282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.311282 (E_RNA) where: Base-Base interactions energy: -71.935 where: short stacking energy: -47.180 Base-Backbone interact. energy: -1.577 local terms energy: -120.798862 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -168.613445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.613445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.613445 (E_RNA) where: Base-Base interactions energy: -43.180 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.492 local terms energy: -124.942031 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -696.148419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.148419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.148419 (E_RNA) where: Base-Base interactions energy: -476.102 where: short stacking energy: -209.221 Base-Backbone interact. energy: -1.952 local terms energy: -218.094052 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -67.473 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -623.299436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.299436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.299436 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -195.325 Base-Backbone interact. energy: -0.500 local terms energy: -206.107658 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -63.642 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -626.932783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.932783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.932783 (E_RNA) where: Base-Base interactions energy: -404.584 where: short stacking energy: -187.126 Base-Backbone interact. energy: -1.897 local terms energy: -220.451873 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -555.822573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.822573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822573 (E_RNA) where: Base-Base interactions energy: -364.024 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.904 local terms energy: -190.894583 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -49.188 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -437.603896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.603896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.603896 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.113 local terms energy: -174.699255 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -402.390350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.390350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.390350 (E_RNA) where: Base-Base interactions energy: -239.905 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.560 local terms energy: -161.924716 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -387.768522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.768522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.768522 (E_RNA) where: Base-Base interactions energy: -228.661 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.444 local terms energy: -158.663101 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -30.113 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -199.813059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.813059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813059 (E_RNA) where: Base-Base interactions energy: -67.996 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.233 local terms energy: -131.584532 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -204.646792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.646792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.646792 (E_RNA) where: Base-Base interactions energy: -79.253 where: short stacking energy: -41.827 Base-Backbone interact. energy: -1.608 local terms energy: -123.785057 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -166.225947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.225947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.225947 (E_RNA) where: Base-Base interactions energy: -49.704 where: short stacking energy: -45.310 Base-Backbone interact. energy: 0.310 local terms energy: -116.832103 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: 2.358 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -691.932170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.932170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.932170 (E_RNA) where: Base-Base interactions energy: -468.479 where: short stacking energy: -203.701 Base-Backbone interact. energy: -0.425 local terms energy: -223.027863 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -630.667423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.667423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.667423 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -179.819 Base-Backbone interact. energy: -0.178 local terms energy: -209.698900 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -632.822247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.822247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.822247 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -201.258 Base-Backbone interact. energy: -0.355 local terms energy: -224.543041 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -569.672944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672944 (E_RNA) where: Base-Base interactions energy: -366.824 where: short stacking energy: -160.420 Base-Backbone interact. energy: -1.929 local terms energy: -200.919865 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -55.844 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -428.683434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.683434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.683434 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -108.213 Base-Backbone interact. energy: 0.033 local terms energy: -158.620241 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -26.233 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -385.460835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.460835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.460835 (E_RNA) where: Base-Base interactions energy: -229.593 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.112 local terms energy: -155.756172 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -12.027 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -339.829093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.829093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.829093 (E_RNA) where: Base-Base interactions energy: -201.458 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.954 local terms energy: -137.417019 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -14.382 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -190.871240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.871240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.871240 (E_RNA) where: Base-Base interactions energy: -54.155 where: short stacking energy: -50.665 Base-Backbone interact. energy: -0.845 local terms energy: -135.870854 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -214.707937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.707937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.707937 (E_RNA) where: Base-Base interactions energy: -94.268 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.520 local terms energy: -119.919106 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -182.884158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.884158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.884158 (E_RNA) where: Base-Base interactions energy: -59.619 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.447 local terms energy: -122.817423 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -2.956 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -698.355001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.355001 (E_RNA) where: Base-Base interactions energy: -473.248 where: short stacking energy: -217.297 Base-Backbone interact. energy: -0.919 local terms energy: -224.188725 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -635.125038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.125038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.125038 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -197.330 Base-Backbone interact. energy: -0.738 local terms energy: -228.756893 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -596.604134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.604134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604134 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -186.959 Base-Backbone interact. energy: -0.903 local terms energy: -198.006773 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -546.003770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.003770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003770 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.355 local terms energy: -195.548741 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -418.751833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.751833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.751833 (E_RNA) where: Base-Base interactions energy: -243.950 where: short stacking energy: -104.391 Base-Backbone interact. energy: -0.454 local terms energy: -174.347518 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -370.708337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.708337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.708337 (E_RNA) where: Base-Base interactions energy: -218.369 where: short stacking energy: -98.813 Base-Backbone interact. energy: -2.437 local terms energy: -149.901586 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -375.784685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.784685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.784685 (E_RNA) where: Base-Base interactions energy: -210.278 where: short stacking energy: -101.306 Base-Backbone interact. energy: -2.303 local terms energy: -163.203313 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -184.764215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.764215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.764215 (E_RNA) where: Base-Base interactions energy: -68.879 where: short stacking energy: -60.096 Base-Backbone interact. energy: -0.541 local terms energy: -115.343326 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.394 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: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -192.140302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.140302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.140302 (E_RNA) where: Base-Base interactions energy: -62.064 where: short stacking energy: -55.166 Base-Backbone interact. energy: 1.549 local terms energy: -131.625693 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -162.792267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.792267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.792267 (E_RNA) where: Base-Base interactions energy: -56.411 where: short stacking energy: -52.746 Base-Backbone interact. energy: 0.179 local terms energy: -106.560346 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: 2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -684.190776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.190776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.190776 (E_RNA) where: Base-Base interactions energy: -458.141 where: short stacking energy: -199.582 Base-Backbone interact. energy: -0.343 local terms energy: -225.706838 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -624.792927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.792927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.792927 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -190.144 Base-Backbone interact. energy: -0.700 local terms energy: -222.220622 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -603.188463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.188463 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -169.897 Base-Backbone interact. energy: -1.232 local terms energy: -206.894346 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -556.049369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049369 (E_RNA) where: Base-Base interactions energy: -361.041 where: short stacking energy: -160.896 Base-Backbone interact. energy: 2.317 local terms energy: -197.324972 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -426.789284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.789284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.789284 (E_RNA) where: Base-Base interactions energy: -257.795 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.755 local terms energy: -168.239093 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -363.442481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.442481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.442481 (E_RNA) where: Base-Base interactions energy: -216.959 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.165 local terms energy: -146.319188 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -389.100797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.100797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.100797 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -113.344 Base-Backbone interact. energy: -2.302 local terms energy: -157.696518 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -33.914 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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -195.458668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.458668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.458668 (E_RNA) where: Base-Base interactions energy: -57.393 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.382 local terms energy: -137.683780 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -183.290859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.290859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.290859 (E_RNA) where: Base-Base interactions energy: -62.204 where: short stacking energy: -37.961 Base-Backbone interact. energy: 0.660 local terms energy: -121.747049 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: 2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -168.495532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.495532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.495532 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.770 local terms energy: -112.129386 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -671.023905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.023905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.023905 (E_RNA) where: Base-Base interactions energy: -446.113 where: short stacking energy: -195.271 Base-Backbone interact. energy: -0.939 local terms energy: -223.971556 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -64.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -621.120020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.120020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.120020 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -190.287 Base-Backbone interact. energy: -1.262 local terms energy: -212.737286 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -611.045973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.045973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.045973 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -179.730 Base-Backbone interact. energy: -0.833 local terms energy: -206.337073 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -555.387483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387483 (E_RNA) where: Base-Base interactions energy: -359.582 where: short stacking energy: -169.056 Base-Backbone interact. energy: 0.872 local terms energy: -196.677312 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -52.779 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: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -428.979461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.979461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.979461 (E_RNA) where: Base-Base interactions energy: -249.603 where: short stacking energy: -124.984 Base-Backbone interact. energy: -0.415 local terms energy: -178.961581 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -393.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.646942 (E_RNA) where: Base-Base interactions energy: -234.558 where: short stacking energy: -97.364 Base-Backbone interact. energy: 0.064 local terms energy: -159.152683 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -396.777845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.777845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.777845 (E_RNA) where: Base-Base interactions energy: -229.647 where: short stacking energy: -107.995 Base-Backbone interact. energy: -1.298 local terms energy: -165.832954 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -23.124 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -181.647320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.647320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.647320 (E_RNA) where: Base-Base interactions energy: -63.659 where: short stacking energy: -46.643 Base-Backbone interact. energy: 3.069 local terms energy: -121.057990 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.686 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -191.915300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.915300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.915300 (E_RNA) where: Base-Base interactions energy: -58.257 where: short stacking energy: -54.959 Base-Backbone interact. energy: -0.172 local terms energy: -133.486296 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -201.033194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.033194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.033194 (E_RNA) where: Base-Base interactions energy: -88.642 where: short stacking energy: -59.410 Base-Backbone interact. energy: 1.966 local terms energy: -114.357682 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: 1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -661.868985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.868985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.868985 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -193.807 Base-Backbone interact. energy: -0.477 local terms energy: -217.136725 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -64.077 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: 312 Temperature: 0.950000 Total energy: -631.496369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.496369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.496369 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -193.366 Base-Backbone interact. energy: 0.396 local terms energy: -229.346240 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -69.273 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -617.185752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.185752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.185752 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -181.875 Base-Backbone interact. energy: -1.149 local terms energy: -217.644250 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -58.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -552.861874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861874 (E_RNA) where: Base-Base interactions energy: -351.023 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.243 local terms energy: -201.595789 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -45.962 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -427.816743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.816743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.816743 (E_RNA) where: Base-Base interactions energy: -269.509 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.340 local terms energy: -157.968461 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -380.098400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.098400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098400 (E_RNA) where: Base-Base interactions energy: -220.554 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.408 local terms energy: -159.136804 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -378.839312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.839312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.839312 (E_RNA) where: Base-Base interactions energy: -229.219 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.804 local terms energy: -148.815935 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -191.620370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.620370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.620370 (E_RNA) where: Base-Base interactions energy: -60.983 where: short stacking energy: -60.363 Base-Backbone interact. energy: -0.398 local terms energy: -130.239020 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -183.071554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.071554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.071554 (E_RNA) where: Base-Base interactions energy: -47.277 where: short stacking energy: -43.005 Base-Backbone interact. energy: -0.924 local terms energy: -134.870492 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -172.543090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.543090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.543090 (E_RNA) where: Base-Base interactions energy: -68.655 where: short stacking energy: -58.294 Base-Backbone interact. energy: 2.371 local terms energy: -106.258461 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: 7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -680.561602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.561602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.561602 (E_RNA) where: Base-Base interactions energy: -463.702 where: short stacking energy: -197.894 Base-Backbone interact. energy: -0.730 local terms energy: -216.129513 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -633.890134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.890134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.890134 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -195.257 Base-Backbone interact. energy: -0.216 local terms energy: -220.182927 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -612.091820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.091820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.091820 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -170.573 Base-Backbone interact. energy: -1.114 local terms energy: -204.252647 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -35.260 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: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -548.541691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541691 (E_RNA) where: Base-Base interactions energy: -382.502 where: short stacking energy: -154.294 Base-Backbone interact. energy: 1.482 local terms energy: -167.521789 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -424.651239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.651239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.651239 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -129.934 Base-Backbone interact. energy: -0.057 local terms energy: -174.849549 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -421.908021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.908021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.908021 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.715 local terms energy: -168.817687 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -27.373 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -351.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.267142 (E_RNA) where: Base-Base interactions energy: -199.107 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.771 local terms energy: -151.389580 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -213.305008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.305008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.305008 (E_RNA) where: Base-Base interactions energy: -79.912 where: short stacking energy: -64.935 Base-Backbone interact. energy: -0.205 local terms energy: -133.188233 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -193.224008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.224008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.224008 (E_RNA) where: Base-Base interactions energy: -76.335 where: short stacking energy: -49.480 Base-Backbone interact. energy: 1.074 local terms energy: -117.963183 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -174.471146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.471146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.471146 (E_RNA) where: Base-Base interactions energy: -56.329 where: short stacking energy: -49.183 Base-Backbone interact. energy: 1.346 local terms energy: -119.487955 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -659.056072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.056072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.056072 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -195.567 Base-Backbone interact. energy: -0.379 local terms energy: -226.039711 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -618.186871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.186871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.186871 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -193.153 Base-Backbone interact. energy: -0.746 local terms energy: -209.956873 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -63.012 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -617.668205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.668205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.668205 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -185.780 Base-Backbone interact. energy: -1.232 local terms energy: -199.585161 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -547.246612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246612 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -152.014 Base-Backbone interact. energy: -1.249 local terms energy: -190.469293 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -471.635638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.635638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.635638 (E_RNA) where: Base-Base interactions energy: -273.844 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.741 local terms energy: -197.050694 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -44.191 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -420.506513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.506513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506513 (E_RNA) where: Base-Base interactions energy: -237.162 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.866 local terms energy: -182.479134 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -349.272846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.272846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272846 (E_RNA) where: Base-Base interactions energy: -207.801 where: short stacking energy: -95.093 Base-Backbone interact. energy: 0.474 local terms energy: -141.945002 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -32.043 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -207.041473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.041473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.041473 (E_RNA) where: Base-Base interactions energy: -84.539 where: short stacking energy: -60.925 Base-Backbone interact. energy: -0.836 local terms energy: -121.666344 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -178.710817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.710817 (E_RNA) where: Base-Base interactions energy: -50.275 where: short stacking energy: -51.675 Base-Backbone interact. energy: -0.415 local terms energy: -128.020635 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -0.307 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -166.500738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.500738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.500738 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -46.252 Base-Backbone interact. energy: -0.292 local terms energy: -110.214202 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -4.995 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: 315 Temperature: 0.900000 Total energy: -676.682197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.682197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.682197 (E_RNA) where: Base-Base interactions energy: -453.193 where: short stacking energy: -198.603 Base-Backbone interact. energy: 0.568 local terms energy: -224.057554 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -61.260 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -637.647228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.647228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.647228 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -174.776 Base-Backbone interact. energy: -0.435 local terms energy: -222.848293 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -55.970 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -612.235189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.235189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.235189 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -196.900 Base-Backbone interact. energy: 0.068 local terms energy: -212.737668 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -551.209190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209190 (E_RNA) where: Base-Base interactions energy: -360.051 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.984 local terms energy: -190.173751 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -46.777 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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -438.697290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.697290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.697290 (E_RNA) where: Base-Base interactions energy: -270.189 where: short stacking energy: -120.913 Base-Backbone interact. energy: 0.319 local terms energy: -168.826609 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -405.542901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.542901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.542901 (E_RNA) where: Base-Base interactions energy: -240.672 where: short stacking energy: -107.931 Base-Backbone interact. energy: -1.647 local terms energy: -163.223334 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -377.721189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.721189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.721189 (E_RNA) where: Base-Base interactions energy: -237.471 where: short stacking energy: -104.767 Base-Backbone interact. energy: 0.057 local terms energy: -140.307337 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -194.628327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.628327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.628327 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -62.387 Base-Backbone interact. energy: -0.948 local terms energy: -122.170783 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -0.024 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -175.139670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.139670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.139670 (E_RNA) where: Base-Base interactions energy: -54.362 where: short stacking energy: -53.671 Base-Backbone interact. energy: -0.229 local terms energy: -120.549244 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -200.919759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.919759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.919759 (E_RNA) where: Base-Base interactions energy: -87.875 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.851 local terms energy: -112.193939 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -15.926 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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -643.702074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.702074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.702074 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -190.404 Base-Backbone interact. energy: -0.147 local terms energy: -215.032463 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -674.718759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.718759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.718759 (E_RNA) where: Base-Base interactions energy: -452.781 where: short stacking energy: -197.880 Base-Backbone interact. energy: -0.986 local terms energy: -220.952628 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -66.872 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -603.953169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953169 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -178.709 Base-Backbone interact. energy: -0.115 local terms energy: -216.184678 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -574.288444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.288444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288444 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -154.814 Base-Backbone interact. energy: -3.295 local terms energy: -197.763807 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -443.195800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.195800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.195800 (E_RNA) where: Base-Base interactions energy: -279.835 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.655 local terms energy: -162.705376 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -31.211 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -400.619682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.619682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.619682 (E_RNA) where: Base-Base interactions energy: -241.809 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.146 local terms energy: -158.664923 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -362.123434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.123434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.123434 (E_RNA) where: Base-Base interactions energy: -218.628 where: short stacking energy: -98.582 Base-Backbone interact. energy: -2.525 local terms energy: -140.970144 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -13.942 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -203.866729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.866729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.866729 (E_RNA) where: Base-Base interactions energy: -64.662 where: short stacking energy: -51.658 Base-Backbone interact. energy: 2.510 local terms energy: -141.714769 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -183.035160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.035160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.035160 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -42.160 Base-Backbone interact. energy: -0.497 local terms energy: -121.862105 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: 6.563 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: 316 Temperature: 1.350000 Total energy: -163.976936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.976936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.976936 (E_RNA) where: Base-Base interactions energy: -62.238 where: short stacking energy: -51.607 Base-Backbone interact. energy: -1.328 local terms energy: -100.410822 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: 7.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -651.683694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.683694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.683694 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -184.125 Base-Backbone interact. energy: -0.613 local terms energy: -218.962097 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -618.201046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.201046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.201046 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -191.444 Base-Backbone interact. energy: -0.176 local terms energy: -216.181341 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -60.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -638.733171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.733171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.733171 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -193.656 Base-Backbone interact. energy: -0.496 local terms energy: -201.607910 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -569.874758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.874758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874758 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -173.436 Base-Backbone interact. energy: -1.174 local terms energy: -192.183387 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -459.013531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.013531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.013531 (E_RNA) where: Base-Base interactions energy: -282.133 where: short stacking energy: -137.851 Base-Backbone interact. energy: 0.098 local terms energy: -176.978676 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -356.791855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.791855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.791855 (E_RNA) where: Base-Base interactions energy: -195.978 where: short stacking energy: -109.353 Base-Backbone interact. energy: -0.434 local terms energy: -160.379955 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -319.922086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.922086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.922086 (E_RNA) where: Base-Base interactions energy: -177.214 where: short stacking energy: -67.609 Base-Backbone interact. energy: -1.531 local terms energy: -141.177415 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -192.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.434206 (E_RNA) where: Base-Base interactions energy: -69.244 where: short stacking energy: -67.879 Base-Backbone interact. energy: -0.886 local terms energy: -122.304068 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -175.326793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.326793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.326793 (E_RNA) where: Base-Base interactions energy: -60.923 where: short stacking energy: -60.050 Base-Backbone interact. energy: -0.617 local terms energy: -113.786709 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -8.144 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: 317 Temperature: 1.350000 Total energy: -167.546444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.546444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.546444 (E_RNA) where: Base-Base interactions energy: -44.555 where: short stacking energy: -40.503 Base-Backbone interact. energy: 0.692 local terms energy: -123.683123 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -632.244201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.244201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.244201 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -185.896 Base-Backbone interact. energy: 2.728 local terms energy: -212.160867 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -620.499002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.499002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.499002 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -197.230 Base-Backbone interact. energy: 1.000 local terms energy: -218.592983 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -62.905 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -642.369802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.369802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.369802 (E_RNA) where: Base-Base interactions energy: -440.052 where: short stacking energy: -181.647 Base-Backbone interact. energy: -0.415 local terms energy: -201.903061 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -53.639 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: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -563.033926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.033926 (E_RNA) where: Base-Base interactions energy: -370.509 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.216 local terms energy: -192.309005 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -51.597 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -458.751194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.751194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.751194 (E_RNA) where: Base-Base interactions energy: -295.650 where: short stacking energy: -132.289 Base-Backbone interact. energy: 1.697 local terms energy: -164.798022 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -365.190705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.190705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.190705 (E_RNA) where: Base-Base interactions energy: -206.806 where: short stacking energy: -111.366 Base-Backbone interact. energy: 0.706 local terms energy: -159.091056 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -314.373411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.373411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.373411 (E_RNA) where: Base-Base interactions energy: -188.104 where: short stacking energy: -91.609 Base-Backbone interact. energy: -0.064 local terms energy: -126.204863 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -214.109670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.109670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.109670 (E_RNA) where: Base-Base interactions energy: -92.399 where: short stacking energy: -65.729 Base-Backbone interact. energy: 1.625 local terms energy: -123.335636 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -189.790310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.790310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.790310 (E_RNA) where: Base-Base interactions energy: -76.046 where: short stacking energy: -59.628 Base-Backbone interact. energy: 0.459 local terms energy: -114.203277 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -156.166425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.166425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.166425 (E_RNA) where: Base-Base interactions energy: -51.718 where: short stacking energy: -42.896 Base-Backbone interact. energy: 2.237 local terms energy: -106.685077 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: 4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -639.862677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.862677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.862677 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -191.979 Base-Backbone interact. energy: -1.005 local terms energy: -213.006679 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -654.930749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.930749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.930749 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -194.363 Base-Backbone interact. energy: 1.704 local terms energy: -217.836319 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -623.669877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.669877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.669877 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -196.188 Base-Backbone interact. energy: -0.394 local terms energy: -216.080292 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -554.665604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.665604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665604 (E_RNA) where: Base-Base interactions energy: -347.305 where: short stacking energy: -161.066 Base-Backbone interact. energy: -2.173 local terms energy: -205.187313 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -481.899160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.899160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.899160 (E_RNA) where: Base-Base interactions energy: -293.818 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.417 local terms energy: -187.664153 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -345.892636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.892636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892636 (E_RNA) where: Base-Base interactions energy: -197.720 where: short stacking energy: -100.571 Base-Backbone interact. energy: 0.213 local terms energy: -148.386012 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -352.598319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.598319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.598319 (E_RNA) where: Base-Base interactions energy: -188.628 where: short stacking energy: -94.626 Base-Backbone interact. energy: -0.152 local terms energy: -163.818465 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -182.686811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.686811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.686811 (E_RNA) where: Base-Base interactions energy: -61.231 where: short stacking energy: -53.633 Base-Backbone interact. energy: -0.490 local terms energy: -120.966082 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -11.480 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -179.490581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.490581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.490581 (E_RNA) where: Base-Base interactions energy: -61.076 where: short stacking energy: -57.053 Base-Backbone interact. energy: 3.566 local terms energy: -121.980057 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -195.124643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.124643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.124643 (E_RNA) where: Base-Base interactions energy: -52.289 where: short stacking energy: -43.543 Base-Backbone interact. energy: -0.393 local terms energy: -142.442228 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -682.235938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.235938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.235938 (E_RNA) where: Base-Base interactions energy: -459.330 where: short stacking energy: -192.247 Base-Backbone interact. energy: -1.007 local terms energy: -221.898352 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -617.610575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.610575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.610575 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -178.569 Base-Backbone interact. energy: 1.465 local terms energy: -215.058460 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -624.382942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.382942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.382942 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -194.300 Base-Backbone interact. energy: -1.177 local terms energy: -215.347866 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -60.351 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -531.572291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.572291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572291 (E_RNA) where: Base-Base interactions energy: -348.349 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.375 local terms energy: -182.848806 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -521.057020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.057020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.057020 (E_RNA) where: Base-Base interactions energy: -322.888 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.235 local terms energy: -197.933977 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -43.533 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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -386.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.284746 (E_RNA) where: Base-Base interactions energy: -222.175 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.728 local terms energy: -163.381252 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -345.477478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.477478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.477478 (E_RNA) where: Base-Base interactions energy: -189.817 where: short stacking energy: -89.490 Base-Backbone interact. energy: 2.767 local terms energy: -158.427683 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -23.820 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: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -195.860303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.860303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.860303 (E_RNA) where: Base-Base interactions energy: -58.382 where: short stacking energy: -54.208 Base-Backbone interact. energy: -0.252 local terms energy: -137.226419 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -165.790523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.790523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.790523 (E_RNA) where: Base-Base interactions energy: -49.354 where: short stacking energy: -45.133 Base-Backbone interact. energy: -0.784 local terms energy: -115.652985 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -7.518 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -166.282595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.282595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.282595 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -45.274 Base-Backbone interact. energy: -0.828 local terms energy: -113.407153 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -681.629069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.629069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.629069 (E_RNA) where: Base-Base interactions energy: -465.296 where: short stacking energy: -192.874 Base-Backbone interact. energy: -1.752 local terms energy: -214.580841 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -628.075232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.075232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.075232 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -180.503 Base-Backbone interact. energy: 0.175 local terms energy: -216.513812 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -614.651591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.651591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.651591 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -184.024 Base-Backbone interact. energy: -3.260 local terms energy: -212.647788 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -533.648088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648088 (E_RNA) where: Base-Base interactions energy: -342.376 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.719 local terms energy: -190.552874 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -517.837938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.837938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837938 (E_RNA) where: Base-Base interactions energy: -330.086 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.168 local terms energy: -187.583326 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -387.173610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.173610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.173610 (E_RNA) where: Base-Base interactions energy: -220.027 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.563 local terms energy: -166.583025 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -24.624 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -323.594027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.594027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.594027 (E_RNA) where: Base-Base interactions energy: -172.429 where: short stacking energy: -75.591 Base-Backbone interact. energy: -0.661 local terms energy: -150.503848 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -13.891 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -201.370815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.370815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.370815 (E_RNA) where: Base-Base interactions energy: -78.969 where: short stacking energy: -66.038 Base-Backbone interact. energy: -0.772 local terms energy: -121.629513 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -173.766934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.766934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.766934 (E_RNA) where: Base-Base interactions energy: -49.990 where: short stacking energy: -44.702 Base-Backbone interact. energy: 1.344 local terms energy: -125.120834 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -178.136340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.136340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.136340 (E_RNA) where: Base-Base interactions energy: -51.253 where: short stacking energy: -43.710 Base-Backbone interact. energy: -0.964 local terms energy: -125.919423 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: 2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -669.430455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.430455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.430455 (E_RNA) where: Base-Base interactions energy: -454.614 where: short stacking energy: -175.413 Base-Backbone interact. energy: -1.410 local terms energy: -213.406381 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -54.750 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: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -614.519447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.519447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.519447 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -188.165 Base-Backbone interact. energy: -0.854 local terms energy: -212.367683 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -606.148735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.148735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.148735 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.198 local terms energy: -211.783463 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -528.712098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712098 (E_RNA) where: Base-Base interactions energy: -331.899 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.544 local terms energy: -196.269632 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -481.999788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.999788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.999788 (E_RNA) where: Base-Base interactions energy: -308.841 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.117 local terms energy: -173.041458 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -425.391971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.391971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.391971 (E_RNA) where: Base-Base interactions energy: -239.849 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.126 local terms energy: -185.416788 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -333.291029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.291029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.291029 (E_RNA) where: Base-Base interactions energy: -194.329 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.516 local terms energy: -138.446074 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -184.670376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.670376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.670376 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.596 local terms energy: -131.121310 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -172.808804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.808804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.808804 (E_RNA) where: Base-Base interactions energy: -59.405 where: short stacking energy: -42.697 Base-Backbone interact. energy: -0.665 local terms energy: -112.738747 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: 3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -170.318865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.318865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.318865 (E_RNA) where: Base-Base interactions energy: -44.751 where: short stacking energy: -41.838 Base-Backbone interact. energy: -0.625 local terms energy: -124.942657 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -17.680 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -675.337655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.337655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.337655 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -193.146 Base-Backbone interact. energy: -0.570 local terms energy: -226.721847 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -61.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -632.120139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.120139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.120139 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -186.186 Base-Backbone interact. energy: -1.165 local terms energy: -211.045663 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -53.248 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -619.508700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.508700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.508700 (E_RNA) where: Base-Base interactions energy: -402.407 where: short stacking energy: -173.879 Base-Backbone interact. energy: -2.072 local terms energy: -215.029313 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -26.812 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -531.600187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600187 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -153.863 Base-Backbone interact. energy: -1.851 local terms energy: -193.511961 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -24.818 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -518.386295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.386295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386295 (E_RNA) where: Base-Base interactions energy: -342.700 where: short stacking energy: -149.312 Base-Backbone interact. energy: 0.114 local terms energy: -175.800192 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -41.226 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -377.903085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.903085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.903085 (E_RNA) where: Base-Base interactions energy: -223.302 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.185 local terms energy: -154.416359 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -326.522953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.522953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.522953 (E_RNA) where: Base-Base interactions energy: -185.519 where: short stacking energy: -88.326 Base-Backbone interact. energy: -1.205 local terms energy: -139.798187 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -187.295301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.295301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.295301 (E_RNA) where: Base-Base interactions energy: -60.040 where: short stacking energy: -54.232 Base-Backbone interact. energy: 2.092 local terms energy: -129.346729 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -163.752548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.752548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.752548 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -49.535 Base-Backbone interact. energy: -1.810 local terms energy: -111.069514 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -1.275 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -170.966808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.966808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.966808 (E_RNA) where: Base-Base interactions energy: -67.079 where: short stacking energy: -63.533 Base-Backbone interact. energy: 5.466 local terms energy: -109.354242 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -686.557948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.557948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.557948 (E_RNA) where: Base-Base interactions energy: -468.404 where: short stacking energy: -192.958 Base-Backbone interact. energy: -0.625 local terms energy: -217.528711 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -64.539 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -608.570093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.570093 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -170.739 Base-Backbone interact. energy: -1.245 local terms energy: -207.432479 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -56.204 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -601.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.517798 (E_RNA) where: Base-Base interactions energy: -394.865 where: short stacking energy: -176.806 Base-Backbone interact. energy: 0.428 local terms energy: -207.080577 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -548.523946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.523946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523946 (E_RNA) where: Base-Base interactions energy: -355.221 where: short stacking energy: -160.964 Base-Backbone interact. energy: 0.566 local terms energy: -193.868422 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -49.207 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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -498.215413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.215413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215413 (E_RNA) where: Base-Base interactions energy: -307.763 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.735 local terms energy: -189.718171 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -377.199129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.199129 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -115.136 Base-Backbone interact. energy: -1.837 local terms energy: -162.141868 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -329.202852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.202852 (E_RNA) where: Base-Base interactions energy: -178.832 where: short stacking energy: -86.754 Base-Backbone interact. energy: 1.120 local terms energy: -151.490128 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -181.877233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.877233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.877233 (E_RNA) where: Base-Base interactions energy: -62.672 where: short stacking energy: -57.305 Base-Backbone interact. energy: 0.518 local terms energy: -119.723501 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: 5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -180.882775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.882775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.882775 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.529 local terms energy: -113.108788 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.920 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -166.744566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.744566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.744566 (E_RNA) where: Base-Base interactions energy: -50.373 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.393 local terms energy: -115.977793 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: 3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -681.960009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.960009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.960009 (E_RNA) where: Base-Base interactions energy: -469.764 where: short stacking energy: -199.205 Base-Backbone interact. energy: -0.254 local terms energy: -211.941703 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -66.689 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: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -621.207008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.207008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.207008 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -189.288 Base-Backbone interact. energy: -0.115 local terms energy: -211.831999 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.402649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402649 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -178.058 Base-Backbone interact. energy: -2.157 local terms energy: -212.258569 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -29.960 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -523.054200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.054200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.054200 (E_RNA) where: Base-Base interactions energy: -331.011 where: short stacking energy: -138.964 Base-Backbone interact. energy: 1.255 local terms energy: -193.298366 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -505.594677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.594677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.594677 (E_RNA) where: Base-Base interactions energy: -318.656 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.670 local terms energy: -186.268010 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -374.464475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.464475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.464475 (E_RNA) where: Base-Base interactions energy: -228.114 where: short stacking energy: -119.781 Base-Backbone interact. energy: -0.934 local terms energy: -145.416721 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -316.227222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.227222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.227222 (E_RNA) where: Base-Base interactions energy: -180.429 where: short stacking energy: -81.159 Base-Backbone interact. energy: -0.471 local terms energy: -135.327501 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -175.033820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.033820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.033820 (E_RNA) where: Base-Base interactions energy: -66.757 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.711 local terms energy: -107.565475 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -193.537260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.537260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.537260 (E_RNA) where: Base-Base interactions energy: -70.150 where: short stacking energy: -51.964 Base-Backbone interact. energy: 0.979 local terms energy: -124.366591 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -161.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.908592 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -26.787 Base-Backbone interact. energy: -0.197 local terms energy: -113.639370 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: 3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -681.383594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.383594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.383594 (E_RNA) where: Base-Base interactions energy: -467.193 where: short stacking energy: -199.634 Base-Backbone interact. energy: -1.965 local terms energy: -212.226070 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -615.995772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.995772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.995772 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -184.417 Base-Backbone interact. energy: -1.394 local terms energy: -213.263885 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -611.171246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.171246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.171246 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -188.679 Base-Backbone interact. energy: 1.579 local terms energy: -189.468848 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -56.891 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -507.025226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.025226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025226 (E_RNA) where: Base-Base interactions energy: -330.440 where: short stacking energy: -153.263 Base-Backbone interact. energy: 0.206 local terms energy: -176.791024 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -46.646 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -484.644398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.644398 (E_RNA) where: Base-Base interactions energy: -308.242 where: short stacking energy: -147.076 Base-Backbone interact. energy: 1.838 local terms energy: -178.241273 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -351.143988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.143988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.143988 (E_RNA) where: Base-Base interactions energy: -186.857 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.110 local terms energy: -164.177656 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -350.411833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.411833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.411833 (E_RNA) where: Base-Base interactions energy: -212.542 where: short stacking energy: -111.652 Base-Backbone interact. energy: -0.625 local terms energy: -137.244864 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -231.036097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.036097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.036097 (E_RNA) where: Base-Base interactions energy: -96.495 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.481 local terms energy: -134.060667 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.330 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -174.495283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.495283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.495283 (E_RNA) where: Base-Base interactions energy: -51.454 where: short stacking energy: -47.618 Base-Backbone interact. energy: 0.477 local terms energy: -123.518622 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -165.942349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.942349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.942349 (E_RNA) where: Base-Base interactions energy: -54.005 where: short stacking energy: -33.707 Base-Backbone interact. energy: -0.614 local terms energy: -111.323356 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: 9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -690.429809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.429809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.429809 (E_RNA) where: Base-Base interactions energy: -458.080 where: short stacking energy: -185.117 Base-Backbone interact. energy: 1.650 local terms energy: -234.000365 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -62.922 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -648.735688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.735688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.735688 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -209.308 Base-Backbone interact. energy: -0.610 local terms energy: -217.229162 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.430827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.430827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430827 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.645 local terms energy: -185.733879 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -530.872989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.872989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.872989 (E_RNA) where: Base-Base interactions energy: -333.981 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.306 local terms energy: -196.585685 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -510.063940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.063940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.063940 (E_RNA) where: Base-Base interactions energy: -336.634 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.395 local terms energy: -173.034860 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -386.054054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.054054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054054 (E_RNA) where: Base-Base interactions energy: -227.713 where: short stacking energy: -116.191 Base-Backbone interact. energy: -1.767 local terms energy: -156.573685 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -328.517885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.517885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.517885 (E_RNA) where: Base-Base interactions energy: -187.098 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.339 local terms energy: -141.080210 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -224.342976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.342976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.342976 (E_RNA) where: Base-Base interactions energy: -98.668 where: short stacking energy: -61.597 Base-Backbone interact. energy: -1.377 local terms energy: -124.297788 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -14.316 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -175.552750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.552750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.552750 (E_RNA) where: Base-Base interactions energy: -63.291 where: short stacking energy: -44.973 Base-Backbone interact. energy: 0.773 local terms energy: -113.035082 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: 4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -180.525669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.525669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.525669 (E_RNA) where: Base-Base interactions energy: -87.865 where: short stacking energy: -47.291 Base-Backbone interact. energy: -0.382 local terms energy: -92.278789 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -11.402 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: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -696.715401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.715401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.715401 (E_RNA) where: Base-Base interactions energy: -477.818 where: short stacking energy: -205.339 Base-Backbone interact. energy: 1.108 local terms energy: -220.005675 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -62.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -632.900148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.900148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.900148 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -198.543 Base-Backbone interact. energy: -0.268 local terms energy: -235.494678 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.755789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755789 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.899 local terms energy: -202.275502 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -547.698960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.698960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.698960 (E_RNA) where: Base-Base interactions energy: -346.116 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.426 local terms energy: -201.156544 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -484.649845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.649845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.649845 (E_RNA) where: Base-Base interactions energy: -311.428 where: short stacking energy: -149.954 Base-Backbone interact. energy: 0.567 local terms energy: -173.789191 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -403.993866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.993866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.993866 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.890 local terms energy: -171.237239 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -365.619031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.619031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.619031 (E_RNA) where: Base-Base interactions energy: -209.178 where: short stacking energy: -108.156 Base-Backbone interact. energy: 1.265 local terms energy: -157.705999 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -30.552 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -261.169957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.169957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.169957 (E_RNA) where: Base-Base interactions energy: -127.827 where: short stacking energy: -88.202 Base-Backbone interact. energy: -0.670 local terms energy: -132.672397 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -177.309132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.309132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.309132 (E_RNA) where: Base-Base interactions energy: -67.080 where: short stacking energy: -52.703 Base-Backbone interact. energy: 2.476 local terms energy: -112.705043 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: 4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -171.585239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.585239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.585239 (E_RNA) where: Base-Base interactions energy: -71.645 where: short stacking energy: -59.444 Base-Backbone interact. energy: 3.657 local terms energy: -103.596633 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -685.291024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.291024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.291024 (E_RNA) where: Base-Base interactions energy: -466.406 where: short stacking energy: -189.979 Base-Backbone interact. energy: -2.708 local terms energy: -216.176798 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -59.858 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: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -621.489322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.489322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.489322 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -196.654 Base-Backbone interact. energy: -0.668 local terms energy: -205.537728 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -57.663 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -602.036237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036237 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -175.100 Base-Backbone interact. energy: -2.531 local terms energy: -208.693394 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -546.801301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801301 (E_RNA) where: Base-Base interactions energy: -346.651 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.432 local terms energy: -199.718580 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -492.108222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.108222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108222 (E_RNA) where: Base-Base interactions energy: -322.153 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.435 local terms energy: -169.520196 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -43.630 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -389.563603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.563603 (E_RNA) where: Base-Base interactions energy: -235.986 where: short stacking energy: -105.467 Base-Backbone interact. energy: -1.658 local terms energy: -151.919604 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -23.371 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -382.969167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.969167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.969167 (E_RNA) where: Base-Base interactions energy: -217.411 where: short stacking energy: -109.829 Base-Backbone interact. energy: 1.798 local terms energy: -167.355875 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -30.209 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: 329 Temperature: 1.250000 Total energy: -344.425244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.425244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.425244 (E_RNA) where: Base-Base interactions energy: -205.892 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.804 local terms energy: -137.729119 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -171.429280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.429280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.429280 (E_RNA) where: Base-Base interactions energy: -63.282 where: short stacking energy: -63.282 Base-Backbone interact. energy: -1.040 local terms energy: -107.106675 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: 1.978 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -168.781146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.781146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.781146 (E_RNA) where: Base-Base interactions energy: -53.211 where: short stacking energy: -27.021 Base-Backbone interact. energy: 0.765 local terms energy: -116.335011 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -25.553 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -684.818000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.818000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.818000 (E_RNA) where: Base-Base interactions energy: -467.880 where: short stacking energy: -189.867 Base-Backbone interact. energy: 0.550 local terms energy: -217.487879 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -628.887725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.887725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.887725 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.961 local terms energy: -212.195940 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -54.626 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -610.105985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.105985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.105985 (E_RNA) where: Base-Base interactions energy: -382.388 where: short stacking energy: -177.058 Base-Backbone interact. energy: -1.051 local terms energy: -226.666841 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -517.458011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.458011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458011 (E_RNA) where: Base-Base interactions energy: -321.282 where: short stacking energy: -134.624 Base-Backbone interact. energy: -2.042 local terms energy: -194.133938 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -495.355928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.355928 (E_RNA) where: Base-Base interactions energy: -298.838 where: short stacking energy: -147.129 Base-Backbone interact. energy: -1.045 local terms energy: -195.472608 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -49.101 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -392.048564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.048564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.048564 (E_RNA) where: Base-Base interactions energy: -223.525 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.139 local terms energy: -168.384725 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -415.405949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.405949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.405949 (E_RNA) where: Base-Base interactions energy: -258.963 where: short stacking energy: -120.126 Base-Backbone interact. energy: 2.026 local terms energy: -158.468518 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -359.599120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.599120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.599120 (E_RNA) where: Base-Base interactions energy: -205.221 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.627 local terms energy: -153.751327 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -167.701309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.701309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.701309 (E_RNA) where: Base-Base interactions energy: -46.423 where: short stacking energy: -39.589 Base-Backbone interact. energy: -1.240 local terms energy: -120.038753 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -162.708074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.708074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.708074 (E_RNA) where: Base-Base interactions energy: -54.247 where: short stacking energy: -41.428 Base-Backbone interact. energy: -0.003 local terms energy: -108.458775 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: 6.087 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: 331 Temperature: 0.900000 Total energy: -689.617255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.617255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.617255 (E_RNA) where: Base-Base interactions energy: -473.504 where: short stacking energy: -195.605 Base-Backbone interact. energy: -0.328 local terms energy: -215.784794 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -62.314 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: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -635.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.693780 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -184.531 Base-Backbone interact. energy: -0.674 local terms energy: -217.673112 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -57.406 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: 331 Temperature: 1.000000 Total energy: -600.784677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784677 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.657 local terms energy: -212.049031 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -505.079254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.079254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.079254 (E_RNA) where: Base-Base interactions energy: -315.880 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.902 local terms energy: -188.297037 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -45.289 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -481.213853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.213853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.213853 (E_RNA) where: Base-Base interactions energy: -308.278 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.781 local terms energy: -172.154472 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -399.037916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.037916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.037916 (E_RNA) where: Base-Base interactions energy: -240.543 where: short stacking energy: -122.552 Base-Backbone interact. energy: 0.396 local terms energy: -158.891513 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -383.015510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.015510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.015510 (E_RNA) where: Base-Base interactions energy: -224.396 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.179 local terms energy: -158.440051 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -344.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.090025 (E_RNA) where: Base-Base interactions energy: -207.403 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.642 local terms energy: -136.045112 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -196.753221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.753221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.753221 (E_RNA) where: Base-Base interactions energy: -69.667 where: short stacking energy: -42.060 Base-Backbone interact. energy: -1.625 local terms energy: -125.461176 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: 1.034 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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -170.208412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.208412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.208412 (E_RNA) where: Base-Base interactions energy: -58.872 where: short stacking energy: -49.590 Base-Backbone interact. energy: -0.990 local terms energy: -110.346856 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: 1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -630.927302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.927302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.927302 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -189.198 Base-Backbone interact. energy: -0.620 local terms energy: -222.019307 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -665.443557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.443557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.443557 (E_RNA) where: Base-Base interactions energy: -463.200 where: short stacking energy: -185.293 Base-Backbone interact. energy: 0.433 local terms energy: -202.676624 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -596.838519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.838519 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -176.586 Base-Backbone interact. energy: -1.252 local terms energy: -210.023501 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -55.959 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -516.574944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.574944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.574944 (E_RNA) where: Base-Base interactions energy: -344.356 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.280 local terms energy: -171.938516 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -481.787617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.787617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.787617 (E_RNA) where: Base-Base interactions energy: -291.896 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.010 local terms energy: -189.882413 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -412.703853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.703853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.703853 (E_RNA) where: Base-Base interactions energy: -244.222 where: short stacking energy: -132.882 Base-Backbone interact. energy: -1.051 local terms energy: -167.430813 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -408.780690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.780690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.780690 (E_RNA) where: Base-Base interactions energy: -241.598 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.509 local terms energy: -166.673754 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -28.473 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -344.794797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.794797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.794797 (E_RNA) where: Base-Base interactions energy: -180.921 where: short stacking energy: -93.291 Base-Backbone interact. energy: -0.303 local terms energy: -163.570786 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -29.284 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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -181.929182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.929182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.929182 (E_RNA) where: Base-Base interactions energy: -65.290 where: short stacking energy: -62.144 Base-Backbone interact. energy: 1.216 local terms energy: -117.855203 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: 4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -170.596465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.596465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.596465 (E_RNA) where: Base-Base interactions energy: -59.063 where: short stacking energy: -46.636 Base-Backbone interact. energy: -1.096 local terms energy: -110.437033 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: 5.294 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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -642.401090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.401090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.401090 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -186.611 Base-Backbone interact. energy: -1.433 local terms energy: -218.477761 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -682.174178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.174178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.174178 (E_RNA) where: Base-Base interactions energy: -462.048 where: short stacking energy: -195.523 Base-Backbone interact. energy: 3.564 local terms energy: -223.690564 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -584.025217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.025217 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.517 local terms energy: -210.099272 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -507.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.176222 (E_RNA) where: Base-Base interactions energy: -324.353 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.642 local terms energy: -182.180871 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -496.758275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.758275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.758275 (E_RNA) where: Base-Base interactions energy: -325.637 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.877 local terms energy: -170.245035 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -412.277961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.277961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.277961 (E_RNA) where: Base-Base interactions energy: -237.876 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.560 local terms energy: -173.841493 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -35.296 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -390.149187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.149187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149187 (E_RNA) where: Base-Base interactions energy: -235.921 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.590 local terms energy: -153.637679 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -23.737 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -359.789386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.789386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.789386 (E_RNA) where: Base-Base interactions energy: -207.329 where: short stacking energy: -103.077 Base-Backbone interact. energy: -1.122 local terms energy: -151.338580 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -177.398142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.398142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.398142 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.780 local terms energy: -114.450073 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -159.273680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.273680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.273680 (E_RNA) where: Base-Base interactions energy: -62.264 where: short stacking energy: -52.740 Base-Backbone interact. energy: -0.322 local terms energy: -96.688249 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: 13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -696.656848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.656848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.656848 (E_RNA) where: Base-Base interactions energy: -468.603 where: short stacking energy: -201.484 Base-Backbone interact. energy: -1.451 local terms energy: -226.602637 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -34.422 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: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -632.643795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.643795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.643795 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -186.373 Base-Backbone interact. energy: -1.322 local terms energy: -207.429590 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.515126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515126 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -179.408 Base-Backbone interact. energy: -0.789 local terms energy: -208.576220 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -517.219053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.219053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.219053 (E_RNA) where: Base-Base interactions energy: -343.147 where: short stacking energy: -145.836 Base-Backbone interact. energy: -1.968 local terms energy: -172.104117 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -486.266824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.266824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266824 (E_RNA) where: Base-Base interactions energy: -314.860 where: short stacking energy: -141.939 Base-Backbone interact. energy: 1.031 local terms energy: -172.437285 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -37.512 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -434.497849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.497849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.497849 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.118 local terms energy: -169.746483 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -38.408 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -370.880873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.880873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.880873 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -104.294 Base-Backbone interact. energy: -0.428 local terms energy: -143.292623 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -334.539083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.539083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.539083 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.010 local terms energy: -138.395362 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -185.544340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.544340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.544340 (E_RNA) where: Base-Base interactions energy: -56.455 where: short stacking energy: -49.482 Base-Backbone interact. energy: 0.855 local terms energy: -129.943811 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -164.069814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.069814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.069814 (E_RNA) where: Base-Base interactions energy: -41.340 where: short stacking energy: -35.709 Base-Backbone interact. energy: 1.006 local terms energy: -123.735481 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: 11.623 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: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -683.827621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.827621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.827621 (E_RNA) where: Base-Base interactions energy: -476.789 where: short stacking energy: -204.607 Base-Backbone interact. energy: 1.323 local terms energy: -208.362056 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -631.462381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.462381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.462381 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -184.554 Base-Backbone interact. energy: -0.659 local terms energy: -214.262355 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -592.472115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.472115 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.666 local terms energy: -217.438915 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -63.423 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: 335 Temperature: 1.050000 Total energy: -519.487354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.487354 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.992 local terms energy: -186.923224 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -40.912 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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -496.680431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.680431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.680431 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -144.406 Base-Backbone interact. energy: 0.588 local terms energy: -186.915297 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -451.720974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.720974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.720974 (E_RNA) where: Base-Base interactions energy: -273.584 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.451 local terms energy: -177.685385 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -40.811 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -364.697323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.697323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.697323 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -109.847 Base-Backbone interact. energy: 5.803 local terms energy: -151.961546 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -278.561577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.561577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.561577 (E_RNA) where: Base-Base interactions energy: -130.017 where: short stacking energy: -77.613 Base-Backbone interact. energy: 0.972 local terms energy: -149.516638 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -184.140755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.140755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.140755 (E_RNA) where: Base-Base interactions energy: -64.081 where: short stacking energy: -50.760 Base-Backbone interact. energy: -1.675 local terms energy: -118.384552 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: 5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -173.802663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.802663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.802663 (E_RNA) where: Base-Base interactions energy: -45.502 where: short stacking energy: -43.789 Base-Backbone interact. energy: -1.068 local terms energy: -127.232263 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -20.518 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -700.058583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.058583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.058583 (E_RNA) where: Base-Base interactions energy: -482.517 where: short stacking energy: -190.424 Base-Backbone interact. energy: -1.490 local terms energy: -216.051402 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -635.435237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.435237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.435237 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -198.338 Base-Backbone interact. energy: -0.626 local terms energy: -215.816188 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -607.176920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.176920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.176920 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -179.465 Base-Backbone interact. energy: -0.278 local terms energy: -209.997984 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -508.031981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.031981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031981 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.526 local terms energy: -188.339787 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -512.712964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.712964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712964 (E_RNA) where: Base-Base interactions energy: -339.803 where: short stacking energy: -157.483 Base-Backbone interact. energy: 0.325 local terms energy: -173.235532 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -466.766391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.766391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.766391 (E_RNA) where: Base-Base interactions energy: -291.989 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.230 local terms energy: -174.547754 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -281.890873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.890873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.890873 (E_RNA) where: Base-Base interactions energy: -136.129 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.991 local terms energy: -144.771145 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -258.783238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.783238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.783238 (E_RNA) where: Base-Base interactions energy: -133.532 where: short stacking energy: -79.587 Base-Backbone interact. energy: -2.308 local terms energy: -122.943059 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -182.678089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.678089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.678089 (E_RNA) where: Base-Base interactions energy: -55.771 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.051 local terms energy: -126.856005 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -0.740 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: 336 Temperature: 1.350000 Total energy: -182.148619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.148619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.148619 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -58.756 Base-Backbone interact. energy: -0.482 local terms energy: -116.590537 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -698.912432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.912432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.912432 (E_RNA) where: Base-Base interactions energy: -482.046 where: short stacking energy: -187.929 Base-Backbone interact. energy: 0.235 local terms energy: -217.101026 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -638.722709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.722709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.722709 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -200.393 Base-Backbone interact. energy: -1.425 local terms energy: -215.411014 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -65.049 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -619.958223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.958223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.958223 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -190.187 Base-Backbone interact. energy: -2.194 local terms energy: -215.597008 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -63.766 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -527.620381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.620381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.620381 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.759 local terms energy: -185.404482 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -41.698 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -511.318081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.318081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.318081 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -148.486 Base-Backbone interact. energy: 0.275 local terms energy: -194.173850 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -476.052037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.052037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.052037 (E_RNA) where: Base-Base interactions energy: -291.763 where: short stacking energy: -140.828 Base-Backbone interact. energy: 0.100 local terms energy: -184.389324 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -277.821369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.821369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.821369 (E_RNA) where: Base-Base interactions energy: -141.606 where: short stacking energy: -62.653 Base-Backbone interact. energy: 0.368 local terms energy: -136.583870 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -268.591763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.591763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.591763 (E_RNA) where: Base-Base interactions energy: -135.946 where: short stacking energy: -76.591 Base-Backbone interact. energy: 0.126 local terms energy: -132.770885 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -195.048276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.048276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.048276 (E_RNA) where: Base-Base interactions energy: -66.008 where: short stacking energy: -58.575 Base-Backbone interact. energy: -0.737 local terms energy: -128.303047 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -6.432 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -177.182521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.182521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.182521 (E_RNA) where: Base-Base interactions energy: -47.677 where: short stacking energy: -46.593 Base-Backbone interact. energy: -1.895 local terms energy: -127.610056 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: 5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -665.921839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.921839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.921839 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -189.556 Base-Backbone interact. energy: -0.648 local terms energy: -216.912970 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -632.504572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.504572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.504572 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -194.863 Base-Backbone interact. energy: 0.092 local terms energy: -220.680945 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -605.841249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841249 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -179.686 Base-Backbone interact. energy: -2.355 local terms energy: -218.265472 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -64.923 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -509.039912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.039912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.039912 (E_RNA) where: Base-Base interactions energy: -332.967 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.348 local terms energy: -175.724395 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -509.324124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.324124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.324124 (E_RNA) where: Base-Base interactions energy: -329.559 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.278 local terms energy: -179.487520 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -44.313 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -478.002966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.002966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.002966 (E_RNA) where: Base-Base interactions energy: -285.023 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.517 local terms energy: -192.463303 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -305.611618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.611618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.611618 (E_RNA) where: Base-Base interactions energy: -170.554 where: short stacking energy: -79.281 Base-Backbone interact. energy: 0.611 local terms energy: -135.667990 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -273.471480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.471480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.471480 (E_RNA) where: Base-Base interactions energy: -129.390 where: short stacking energy: -88.658 Base-Backbone interact. energy: -0.388 local terms energy: -143.693289 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -193.085412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.085412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.085412 (E_RNA) where: Base-Base interactions energy: -64.423 where: short stacking energy: -57.243 Base-Backbone interact. energy: 0.105 local terms energy: -128.767748 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -5.949 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: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -171.411193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.411193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.411193 (E_RNA) where: Base-Base interactions energy: -64.116 where: short stacking energy: -54.166 Base-Backbone interact. energy: -1.003 local terms energy: -106.292183 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: 5.065 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -677.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.946738 (E_RNA) where: Base-Base interactions energy: -466.168 where: short stacking energy: -195.325 Base-Backbone interact. energy: -1.107 local terms energy: -210.671794 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -624.089878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.089878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.089878 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -192.711 Base-Backbone interact. energy: -0.841 local terms energy: -218.635920 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -63.113 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -602.987030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.987030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.987030 (E_RNA) where: Base-Base interactions energy: -384.822 where: short stacking energy: -190.066 Base-Backbone interact. energy: -0.286 local terms energy: -217.879223 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -552.745001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.745001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745001 (E_RNA) where: Base-Base interactions energy: -354.198 where: short stacking energy: -163.826 Base-Backbone interact. energy: -1.196 local terms energy: -197.350927 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -494.824542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.824542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.824542 (E_RNA) where: Base-Base interactions energy: -316.332 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.846 local terms energy: -177.646498 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -474.339080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.339080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.339080 (E_RNA) where: Base-Base interactions energy: -300.368 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.236 local terms energy: -173.735717 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -320.798542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.798542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.798542 (E_RNA) where: Base-Base interactions energy: -192.994 where: short stacking energy: -82.886 Base-Backbone interact. energy: -1.833 local terms energy: -125.970862 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -269.231901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.231901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.231901 (E_RNA) where: Base-Base interactions energy: -128.019 where: short stacking energy: -72.930 Base-Backbone interact. energy: 1.188 local terms energy: -142.401121 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -188.647247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.647247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.647247 (E_RNA) where: Base-Base interactions energy: -68.962 where: short stacking energy: -63.732 Base-Backbone interact. energy: 0.544 local terms energy: -120.229150 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -169.332215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.332215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.332215 (E_RNA) where: Base-Base interactions energy: -55.501 where: short stacking energy: -51.908 Base-Backbone interact. energy: -0.421 local terms energy: -113.410980 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: 1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -687.216403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.216403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.216403 (E_RNA) where: Base-Base interactions energy: -467.433 where: short stacking energy: -196.206 Base-Backbone interact. energy: 1.913 local terms energy: -221.697121 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -70.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -618.809384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.809384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.809384 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -175.011 Base-Backbone interact. energy: -1.967 local terms energy: -214.227747 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -34.528 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -608.801834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.801834 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -191.788 Base-Backbone interact. energy: -1.227 local terms energy: -205.489523 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -28.858 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -542.309162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309162 (E_RNA) where: Base-Base interactions energy: -353.044 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.234 local terms energy: -189.030891 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -508.715942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.715942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.715942 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.349 local terms energy: -196.122249 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -490.466805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.466805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.466805 (E_RNA) where: Base-Base interactions energy: -314.386 where: short stacking energy: -142.775 Base-Backbone interact. energy: 2.105 local terms energy: -178.185837 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -37.900 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -290.383325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.383325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.383325 (E_RNA) where: Base-Base interactions energy: -136.144 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.775 local terms energy: -153.463687 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -21.235 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -253.667583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.667583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.667583 (E_RNA) where: Base-Base interactions energy: -126.674 where: short stacking energy: -62.975 Base-Backbone interact. energy: 0.074 local terms energy: -127.067625 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -172.807009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.807009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.807009 (E_RNA) where: Base-Base interactions energy: -51.645 where: short stacking energy: -51.035 Base-Backbone interact. energy: 0.676 local terms energy: -121.838418 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -179.517000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.517000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.517000 (E_RNA) where: Base-Base interactions energy: -41.906 where: short stacking energy: -36.167 Base-Backbone interact. energy: -1.212 local terms energy: -136.398626 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: 3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -680.148003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.148003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.148003 (E_RNA) where: Base-Base interactions energy: -461.640 where: short stacking energy: -190.479 Base-Backbone interact. energy: -1.073 local terms energy: -217.435104 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -61.198 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: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -622.753643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.753643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.753643 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -195.460 Base-Backbone interact. energy: -0.441 local terms energy: -213.200350 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -611.185924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.185924 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.413 local terms energy: -207.970792 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -55.475 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -529.944076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.944076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.944076 (E_RNA) where: Base-Base interactions energy: -339.181 where: short stacking energy: -157.101 Base-Backbone interact. energy: -1.119 local terms energy: -189.644917 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -490.292895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.292895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.292895 (E_RNA) where: Base-Base interactions energy: -296.842 where: short stacking energy: -144.635 Base-Backbone interact. energy: 2.956 local terms energy: -196.406496 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -488.149995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.149995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.149995 (E_RNA) where: Base-Base interactions energy: -322.723 where: short stacking energy: -135.940 Base-Backbone interact. energy: 3.918 local terms energy: -169.345540 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -40.509 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -261.820058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.820058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.820058 (E_RNA) where: Base-Base interactions energy: -115.672 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.314 local terms energy: -145.834097 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -12.259 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -274.503196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.503196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.503196 (E_RNA) where: Base-Base interactions energy: -137.557 where: short stacking energy: -72.814 Base-Backbone interact. energy: 1.128 local terms energy: -138.075084 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -177.320962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.320962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.320962 (E_RNA) where: Base-Base interactions energy: -48.629 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.606 local terms energy: -128.085746 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: 4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -188.157874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.157874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.157874 (E_RNA) where: Base-Base interactions energy: -68.846 where: short stacking energy: -39.716 Base-Backbone interact. energy: -1.743 local terms energy: -117.569100 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.289 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -681.468194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.468194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.468194 (E_RNA) where: Base-Base interactions energy: -458.565 where: short stacking energy: -199.272 Base-Backbone interact. energy: -1.036 local terms energy: -221.867415 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -62.864 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -628.918266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.918266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.918266 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -195.772 Base-Backbone interact. energy: -0.585 local terms energy: -213.500435 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -64.679 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -618.674743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.674743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.674743 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -187.155 Base-Backbone interact. energy: -0.552 local terms energy: -228.447440 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -524.931701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.931701 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.300 local terms energy: -184.837410 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -487.512141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.512141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.512141 (E_RNA) where: Base-Base interactions energy: -316.362 where: short stacking energy: -151.756 Base-Backbone interact. energy: 2.578 local terms energy: -173.728926 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.562 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -467.433906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.433906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.433906 (E_RNA) where: Base-Base interactions energy: -301.257 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.251 local terms energy: -165.926398 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -31.719 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -293.973984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.973984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.973984 (E_RNA) where: Base-Base interactions energy: -143.411 where: short stacking energy: -80.112 Base-Backbone interact. energy: 0.619 local terms energy: -151.181111 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -254.629736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.629736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.629736 (E_RNA) where: Base-Base interactions energy: -119.691 where: short stacking energy: -60.650 Base-Backbone interact. energy: 1.240 local terms energy: -136.178645 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -20.678 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: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -179.816509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.816509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.816509 (E_RNA) where: Base-Base interactions energy: -52.454 where: short stacking energy: -44.970 Base-Backbone interact. energy: -0.360 local terms energy: -127.002063 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -23.954 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: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -180.804181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.804181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.804181 (E_RNA) where: Base-Base interactions energy: -60.222 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.939 local terms energy: -119.643640 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -681.396975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.396975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.396975 (E_RNA) where: Base-Base interactions energy: -466.501 where: short stacking energy: -199.694 Base-Backbone interact. energy: -1.467 local terms energy: -213.428766 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -610.870178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.870178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870178 (E_RNA) where: Base-Base interactions energy: -398.435 where: short stacking energy: -187.924 Base-Backbone interact. energy: -0.083 local terms energy: -212.351945 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -616.620967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.620967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.620967 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -181.083 Base-Backbone interact. energy: 0.195 local terms energy: -196.830921 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -51.623 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -540.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.332570 (E_RNA) where: Base-Base interactions energy: -351.115 where: short stacking energy: -168.881 Base-Backbone interact. energy: 0.141 local terms energy: -189.358553 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -49.107 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -544.811609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.811609 (E_RNA) where: Base-Base interactions energy: -351.794 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.305 local terms energy: -192.712405 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.250 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -489.059724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.059724 (E_RNA) where: Base-Base interactions energy: -319.511 where: short stacking energy: -126.520 Base-Backbone interact. energy: -1.210 local terms energy: -168.338579 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -324.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.105286 (E_RNA) where: Base-Base interactions energy: -169.171 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.726 local terms energy: -154.207923 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -10.195 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -291.582827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.582827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.582827 (E_RNA) where: Base-Base interactions energy: -144.647 where: short stacking energy: -70.246 Base-Backbone interact. energy: 0.290 local terms energy: -147.226005 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -12.823 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: 343 Temperature: 1.300000 Total energy: -186.969265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.969265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.969265 (E_RNA) where: Base-Base interactions energy: -71.400 where: short stacking energy: -49.494 Base-Backbone interact. energy: 0.389 local terms energy: -115.958833 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -178.604438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.604438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.604438 (E_RNA) where: Base-Base interactions energy: -67.300 where: short stacking energy: -49.356 Base-Backbone interact. energy: 0.709 local terms energy: -112.014205 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: 9.445 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: 344 Temperature: 0.900000 Total energy: -690.211103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.211103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.211103 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -187.248 Base-Backbone interact. energy: -3.719 local terms energy: -224.409669 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -61.501 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -601.173989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173989 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.251 local terms energy: -195.571939 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -618.421228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.421228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.421228 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.968 local terms energy: -202.817530 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -536.703457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.703457 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.660 local terms energy: -205.855090 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -558.273306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273306 (E_RNA) where: Base-Base interactions energy: -353.385 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.879 local terms energy: -204.009527 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -491.662065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.662065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.662065 (E_RNA) where: Base-Base interactions energy: -339.464 where: short stacking energy: -147.618 Base-Backbone interact. energy: 0.695 local terms energy: -152.893480 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -335.096179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.096179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.096179 (E_RNA) where: Base-Base interactions energy: -177.966 where: short stacking energy: -102.764 Base-Backbone interact. energy: 0.744 local terms energy: -157.874394 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -28.783 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -291.700909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.700909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.700909 (E_RNA) where: Base-Base interactions energy: -166.782 where: short stacking energy: -75.610 Base-Backbone interact. energy: -1.659 local terms energy: -123.259783 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -16.271 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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -241.923224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.923224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.923224 (E_RNA) where: Base-Base interactions energy: -131.571 where: short stacking energy: -77.749 Base-Backbone interact. energy: 0.642 local terms energy: -110.995114 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -10.355 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: 344 Temperature: 1.350000 Total energy: -168.185587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.185587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.185587 (E_RNA) where: Base-Base interactions energy: -57.582 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.383 local terms energy: -110.221136 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -14.008 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: 345 Temperature: 0.900000 Total energy: -695.283231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.283231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.283231 (E_RNA) where: Base-Base interactions energy: -472.363 where: short stacking energy: -206.801 Base-Backbone interact. energy: 0.983 local terms energy: -223.903572 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -635.330062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.330062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.330062 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -181.466 Base-Backbone interact. energy: -1.082 local terms energy: -216.500055 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -612.811509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.811509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.811509 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.372 local terms energy: -205.007463 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.975 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -556.429395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.429395 (E_RNA) where: Base-Base interactions energy: -366.486 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.561 local terms energy: -189.382796 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -47.626 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -528.732452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.732452 (E_RNA) where: Base-Base interactions energy: -351.549 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.649 local terms energy: -176.534228 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -483.967634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.967634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.967634 (E_RNA) where: Base-Base interactions energy: -303.850 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.292 local terms energy: -179.825035 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -304.285504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.285504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.285504 (E_RNA) where: Base-Base interactions energy: -144.781 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.355 local terms energy: -159.149218 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -248.919849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.919849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.919849 (E_RNA) where: Base-Base interactions energy: -120.069 where: short stacking energy: -61.391 Base-Backbone interact. energy: -1.716 local terms energy: -127.134483 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -200.981880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.981880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.981880 (E_RNA) where: Base-Base interactions energy: -69.073 where: short stacking energy: -61.853 Base-Backbone interact. energy: -1.193 local terms energy: -130.715468 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: 3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -165.262353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.262353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.262353 (E_RNA) where: Base-Base interactions energy: -64.303 where: short stacking energy: -53.699 Base-Backbone interact. energy: 5.191 local terms energy: -106.150033 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: 3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -694.990879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.990879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.990879 (E_RNA) where: Base-Base interactions energy: -478.998 where: short stacking energy: -195.528 Base-Backbone interact. energy: 1.349 local terms energy: -217.341595 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -621.046630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.046630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.046630 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -181.846 Base-Backbone interact. energy: 0.264 local terms energy: -211.103045 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -594.139675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139675 (E_RNA) where: Base-Base interactions energy: -391.142 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.427 local terms energy: -202.570625 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -557.748853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748853 (E_RNA) where: Base-Base interactions energy: -363.550 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.341 local terms energy: -193.858397 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -540.774000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.774000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.774000 (E_RNA) where: Base-Base interactions energy: -341.312 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.315 local terms energy: -199.147848 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -52.177 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: 346 Temperature: 1.150000 Total energy: -460.570762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.570762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.570762 (E_RNA) where: Base-Base interactions energy: -294.627 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.474 local terms energy: -165.469546 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -291.515815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.515815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.515815 (E_RNA) where: Base-Base interactions energy: -152.014 where: short stacking energy: -79.087 Base-Backbone interact. energy: -1.635 local terms energy: -137.866734 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -325.821586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.821586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.821586 (E_RNA) where: Base-Base interactions energy: -164.045 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.506 local terms energy: -161.270593 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -179.752989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.752989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.752989 (E_RNA) where: Base-Base interactions energy: -48.513 where: short stacking energy: -44.471 Base-Backbone interact. energy: -1.082 local terms energy: -130.158767 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: 3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -182.112948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.112948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.112948 (E_RNA) where: Base-Base interactions energy: -66.596 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.373 local terms energy: -115.143937 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: 4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -703.976496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.976496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.976496 (E_RNA) where: Base-Base interactions energy: -479.316 where: short stacking energy: -194.740 Base-Backbone interact. energy: -0.782 local terms energy: -223.878546 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -63.686 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -624.491366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.491366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.491366 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -182.731 Base-Backbone interact. energy: -0.680 local terms energy: -211.809217 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -61.184 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -554.309220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.309220 (E_RNA) where: Base-Base interactions energy: -346.821 where: short stacking energy: -166.413 Base-Backbone interact. energy: 0.590 local terms energy: -208.078539 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -573.934570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934570 (E_RNA) where: Base-Base interactions energy: -359.427 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.143 local terms energy: -214.364690 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -58.882 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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -556.076972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.076972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076972 (E_RNA) where: Base-Base interactions energy: -375.977 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.483 local terms energy: -179.616585 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -54.320 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -441.720256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.720256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.720256 (E_RNA) where: Base-Base interactions energy: -282.131 where: short stacking energy: -134.322 Base-Backbone interact. energy: -0.091 local terms energy: -159.498497 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.759 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: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -293.667057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.667057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.667057 (E_RNA) where: Base-Base interactions energy: -140.128 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.599 local terms energy: -152.939784 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -304.931375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.931375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.931375 (E_RNA) where: Base-Base interactions energy: -172.164 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.958 local terms energy: -131.809632 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -189.898822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.898822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.898822 (E_RNA) where: Base-Base interactions energy: -52.089 where: short stacking energy: -40.981 Base-Backbone interact. energy: 0.289 local terms energy: -138.099123 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -1.776 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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -170.818248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.818248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.818248 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.285 local terms energy: -107.193871 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: 4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -655.838127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.838127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.838127 (E_RNA) where: Base-Base interactions energy: -435.400 where: short stacking energy: -195.811 Base-Backbone interact. energy: -0.394 local terms energy: -220.044104 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -669.832069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.832069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.832069 (E_RNA) where: Base-Base interactions energy: -460.843 where: short stacking energy: -190.857 Base-Backbone interact. energy: 0.430 local terms energy: -209.418259 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -589.235853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235853 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -186.015 Base-Backbone interact. energy: 0.099 local terms energy: -206.315264 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -592.989475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989475 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -185.294 Base-Backbone interact. energy: -2.207 local terms energy: -199.047245 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -558.629727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.629727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629727 (E_RNA) where: Base-Base interactions energy: -367.322 where: short stacking energy: -176.932 Base-Backbone interact. energy: -0.420 local terms energy: -190.887548 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -397.933845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.933845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.933845 (E_RNA) where: Base-Base interactions energy: -247.646 where: short stacking energy: -111.578 Base-Backbone interact. energy: 1.986 local terms energy: -152.272933 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -269.956838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.956838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.956838 (E_RNA) where: Base-Base interactions energy: -132.932 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.055 local terms energy: -136.970340 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -295.267441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.267441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.267441 (E_RNA) where: Base-Base interactions energy: -147.583 where: short stacking energy: -86.083 Base-Backbone interact. energy: -0.056 local terms energy: -147.628132 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -163.477355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.477355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.477355 (E_RNA) where: Base-Base interactions energy: -59.093 where: short stacking energy: -47.075 Base-Backbone interact. energy: -1.106 local terms energy: -103.278389 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: 8.113 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -168.646761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.646761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.646761 (E_RNA) where: Base-Base interactions energy: -46.295 where: short stacking energy: -39.937 Base-Backbone interact. energy: -0.959 local terms energy: -121.393187 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: 4.192 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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -640.414764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.414764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.414764 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -204.209 Base-Backbone interact. energy: -0.166 local terms energy: -221.219860 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -669.064143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.064143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.064143 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -198.477 Base-Backbone interact. energy: 0.071 local terms energy: -215.113417 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -63.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -581.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599941 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.992 local terms energy: -209.482093 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -49.246 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -628.757790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.757790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.757790 (E_RNA) where: Base-Base interactions energy: -405.766 where: short stacking energy: -191.638 Base-Backbone interact. energy: -2.769 local terms energy: -220.223442 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -550.735810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735810 (E_RNA) where: Base-Base interactions energy: -351.442 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.320 local terms energy: -198.973927 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -407.488375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.488375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.488375 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.598 local terms energy: -173.674199 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -35.168 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -243.196442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.196442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.196442 (E_RNA) where: Base-Base interactions energy: -116.147 where: short stacking energy: -60.474 Base-Backbone interact. energy: 1.709 local terms energy: -128.757935 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: 5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -288.027792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.027792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027792 (E_RNA) where: Base-Base interactions energy: -136.752 where: short stacking energy: -86.139 Base-Backbone interact. energy: -0.320 local terms energy: -150.955852 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -179.246653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.246653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.246653 (E_RNA) where: Base-Base interactions energy: -52.557 where: short stacking energy: -32.294 Base-Backbone interact. energy: -1.754 local terms energy: -124.935761 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: 6.999 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -201.247804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.247804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.247804 (E_RNA) where: Base-Base interactions energy: -83.279 where: short stacking energy: -68.337 Base-Backbone interact. energy: -0.354 local terms energy: -117.614776 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: 3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -670.498699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.498699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.498699 (E_RNA) where: Base-Base interactions energy: -460.423 where: short stacking energy: -191.351 Base-Backbone interact. energy: -0.003 local terms energy: -210.072653 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -625.338770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.338770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.338770 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -176.367 Base-Backbone interact. energy: -1.099 local terms energy: -224.693229 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -603.306085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.306085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306085 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.377 local terms energy: -214.709484 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -59.918 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -578.829893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829893 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -175.699 Base-Backbone interact. energy: -0.031 local terms energy: -203.186349 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -585.329580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329580 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.451 local terms energy: -191.996419 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -49.954 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: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -432.081378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.081378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.081378 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -123.558 Base-Backbone interact. energy: 1.313 local terms energy: -169.936036 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -327.494752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.494752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.494752 (E_RNA) where: Base-Base interactions energy: -180.912 where: short stacking energy: -87.959 Base-Backbone interact. energy: 0.946 local terms energy: -147.528427 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -242.017884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.017884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.017884 (E_RNA) where: Base-Base interactions energy: -105.508 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.529 local terms energy: -135.981272 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -191.714493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.714493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.714493 (E_RNA) where: Base-Base interactions energy: -63.776 where: short stacking energy: -64.430 Base-Backbone interact. energy: -0.201 local terms energy: -127.737558 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -16.138 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -181.852324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.852324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.852324 (E_RNA) where: Base-Base interactions energy: -51.337 where: short stacking energy: -43.433 Base-Backbone interact. energy: 0.435 local terms energy: -130.950208 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -683.984361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.984361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.984361 (E_RNA) where: Base-Base interactions energy: -461.839 where: short stacking energy: -190.760 Base-Backbone interact. energy: -1.622 local terms energy: -220.523480 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -58.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -643.524222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.524222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.524222 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -194.261 Base-Backbone interact. energy: 0.779 local terms energy: -219.294649 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -613.787474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.787474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.787474 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -200.244 Base-Backbone interact. energy: -0.682 local terms energy: -204.474500 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -28.499 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -564.281146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281146 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -145.207 Base-Backbone interact. energy: -1.032 local terms energy: -187.804741 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -550.869704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869704 (E_RNA) where: Base-Base interactions energy: -353.388 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.022 local terms energy: -197.459612 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -53.378 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -328.226591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.226591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.226591 (E_RNA) where: Base-Base interactions energy: -188.785 where: short stacking energy: -93.168 Base-Backbone interact. energy: 0.376 local terms energy: -139.817547 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -419.434545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.434545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.434545 (E_RNA) where: Base-Base interactions energy: -263.391 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.242 local terms energy: -155.801371 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.631 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -191.614115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.614115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.614115 (E_RNA) where: Base-Base interactions energy: -66.041 where: short stacking energy: -61.211 Base-Backbone interact. energy: 0.753 local terms energy: -126.325969 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -11.147 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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -239.569297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.569297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.569297 (E_RNA) where: Base-Base interactions energy: -113.756 where: short stacking energy: -69.621 Base-Backbone interact. energy: 0.487 local terms energy: -126.300343 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -178.530265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.530265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.530265 (E_RNA) where: Base-Base interactions energy: -62.333 where: short stacking energy: -58.465 Base-Backbone interact. energy: 0.141 local terms energy: -116.338858 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -657.701166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.701166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.701166 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -205.070 Base-Backbone interact. energy: -0.633 local terms energy: -231.324265 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -677.519311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.519311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.519311 (E_RNA) where: Base-Base interactions energy: -473.792 where: short stacking energy: -195.072 Base-Backbone interact. energy: -0.352 local terms energy: -203.375728 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -62.186 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -613.643182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.643182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.643182 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -165.200 Base-Backbone interact. energy: -1.007 local terms energy: -209.765687 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -519.245885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245885 (E_RNA) where: Base-Base interactions energy: -331.885 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.571 local terms energy: -186.790074 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -536.396080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.396080 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.519 local terms energy: -180.394495 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -351.550026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.550026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.550026 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.862 local terms energy: -143.313401 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -403.642347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.642347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.642347 (E_RNA) where: Base-Base interactions energy: -241.600 where: short stacking energy: -109.450 Base-Backbone interact. energy: 3.381 local terms energy: -165.423485 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -206.035331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.035331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.035331 (E_RNA) where: Base-Base interactions energy: -74.009 where: short stacking energy: -70.602 Base-Backbone interact. energy: 0.643 local terms energy: -132.669445 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -15.168 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -242.355501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.355501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.355501 (E_RNA) where: Base-Base interactions energy: -106.166 where: short stacking energy: -70.351 Base-Backbone interact. energy: 2.090 local terms energy: -138.279159 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -184.659023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.659023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.659023 (E_RNA) where: Base-Base interactions energy: -76.412 where: short stacking energy: -51.780 Base-Backbone interact. energy: -1.669 local terms energy: -106.577874 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -653.734906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.734906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.734906 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -194.942 Base-Backbone interact. energy: -0.965 local terms energy: -214.982152 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -670.473610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.473610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.473610 (E_RNA) where: Base-Base interactions energy: -449.530 where: short stacking energy: -196.277 Base-Backbone interact. energy: -2.033 local terms energy: -218.911115 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -619.338185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.338185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.338185 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -181.398 Base-Backbone interact. energy: -1.876 local terms energy: -209.029823 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -54.887 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -566.703304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703304 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.275 local terms energy: -190.077048 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -511.764212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.764212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.764212 (E_RNA) where: Base-Base interactions energy: -313.837 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.505 local terms energy: -197.421709 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -49.240 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -407.032088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.032088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.032088 (E_RNA) where: Base-Base interactions energy: -236.844 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.827 local terms energy: -169.361370 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -36.888 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -347.169212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.169212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.169212 (E_RNA) where: Base-Base interactions energy: -213.646 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.953 local terms energy: -132.569788 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -14.999 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -265.457058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.457058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.457058 (E_RNA) where: Base-Base interactions energy: -117.418 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.545 local terms energy: -147.494175 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -219.443566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.443566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.443566 (E_RNA) where: Base-Base interactions energy: -109.160 where: short stacking energy: -65.541 Base-Backbone interact. energy: 1.611 local terms energy: -111.894500 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -18.386 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -183.863708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.863708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.863708 (E_RNA) where: Base-Base interactions energy: -65.839 where: short stacking energy: -54.668 Base-Backbone interact. energy: -0.301 local terms energy: -117.723315 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: 1.579 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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -678.739678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.739678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.739678 (E_RNA) where: Base-Base interactions energy: -452.141 where: short stacking energy: -190.659 Base-Backbone interact. energy: 0.636 local terms energy: -227.234300 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -61.111 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -645.107891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.107891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.107891 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -190.179 Base-Backbone interact. energy: -1.040 local terms energy: -224.627394 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -578.621608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.621608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621608 (E_RNA) where: Base-Base interactions energy: -371.141 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.902 local terms energy: -206.578319 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -599.557064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.557064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557064 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.945 local terms energy: -205.820765 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -527.759415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.759415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759415 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -168.018 Base-Backbone interact. energy: -1.029 local terms energy: -184.838328 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.619 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -395.650604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.650604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.650604 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.326 local terms energy: -158.725887 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -33.088 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -341.664618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.664618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.664618 (E_RNA) where: Base-Base interactions energy: -201.386 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.222 local terms energy: -140.056375 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -274.992090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.992090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.992090 (E_RNA) where: Base-Base interactions energy: -150.235 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.857 local terms energy: -123.900588 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -197.328487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.328487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.328487 (E_RNA) where: Base-Base interactions energy: -79.896 where: short stacking energy: -60.809 Base-Backbone interact. energy: -1.392 local terms energy: -116.040713 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: 5.886 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -165.901133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.901133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.901133 (E_RNA) where: Base-Base interactions energy: -67.203 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.441 local terms energy: -98.256930 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -676.090224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.090224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.090224 (E_RNA) where: Base-Base interactions energy: -464.216 where: short stacking energy: -199.744 Base-Backbone interact. energy: -0.740 local terms energy: -211.134661 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -636.002782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.002782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.002782 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -171.135 Base-Backbone interact. energy: -1.045 local terms energy: -198.309686 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -27.043 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -582.263573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.263573 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -159.209 Base-Backbone interact. energy: -1.140 local terms energy: -202.354088 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -578.418342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418342 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.137 local terms energy: -189.109034 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -502.555081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.555081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.555081 (E_RNA) where: Base-Base interactions energy: -298.929 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.530 local terms energy: -203.095608 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -448.678120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.678120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.678120 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.211 local terms energy: -187.055706 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -331.732348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.732348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732348 (E_RNA) where: Base-Base interactions energy: -182.831 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.175 local terms energy: -148.726171 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -191.697299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.697299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.697299 (E_RNA) where: Base-Base interactions energy: -61.557 where: short stacking energy: -47.435 Base-Backbone interact. energy: -0.310 local terms energy: -129.831125 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: 6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -176.417620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.417620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.417620 (E_RNA) where: Base-Base interactions energy: -63.060 where: short stacking energy: -63.060 Base-Backbone interact. energy: -0.423 local terms energy: -112.933993 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -2.070 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -166.248190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.248190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.248190 (E_RNA) where: Base-Base interactions energy: -59.719 where: short stacking energy: -44.674 Base-Backbone interact. energy: 0.670 local terms energy: -107.199325 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: 6.180 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: 356 Temperature: 0.900000 Total energy: -684.606445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.606445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.606445 (E_RNA) where: Base-Base interactions energy: -470.666 where: short stacking energy: -202.097 Base-Backbone interact. energy: -2.359 local terms energy: -211.581082 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -61.575 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: 356 Temperature: 0.950000 Total energy: -646.499766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.499766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.499766 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -199.186 Base-Backbone interact. energy: 0.472 local terms energy: -228.283472 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -616.161665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.161665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.161665 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -184.053 Base-Backbone interact. energy: 0.136 local terms energy: -208.962815 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -566.689225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.689225 (E_RNA) where: Base-Base interactions energy: -367.603 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.794 local terms energy: -198.292706 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -517.582722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.582722 (E_RNA) where: Base-Base interactions energy: -334.734 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.279 local terms energy: -182.569360 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -440.888419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.888419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.888419 (E_RNA) where: Base-Base interactions energy: -267.276 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.981 local terms energy: -172.631196 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -366.636941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.636941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.636941 (E_RNA) where: Base-Base interactions energy: -204.358 where: short stacking energy: -105.433 Base-Backbone interact. energy: -0.346 local terms energy: -161.933237 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -26.350 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -195.930971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.930971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.930971 (E_RNA) where: Base-Base interactions energy: -81.139 where: short stacking energy: -54.860 Base-Backbone interact. energy: -1.141 local terms energy: -113.650302 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -6.944 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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -192.416962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.416962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.416962 (E_RNA) where: Base-Base interactions energy: -64.286 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.704 local terms energy: -127.427148 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.501 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -180.213510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.213510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.213510 (E_RNA) where: Base-Base interactions energy: -51.537 where: short stacking energy: -47.637 Base-Backbone interact. energy: 2.191 local terms energy: -130.867231 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -677.515510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.515510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.515510 (E_RNA) where: Base-Base interactions energy: -454.044 where: short stacking energy: -198.921 Base-Backbone interact. energy: -1.166 local terms energy: -222.305077 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -65.070 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -632.851067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.851067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.851067 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -181.365 Base-Backbone interact. energy: 1.718 local terms energy: -207.184662 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -60.585 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -610.778883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.778883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.778883 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.556 local terms energy: -207.815387 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -552.302520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.302520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302520 (E_RNA) where: Base-Base interactions energy: -365.357 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.719 local terms energy: -186.226520 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -501.065593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.065593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.065593 (E_RNA) where: Base-Base interactions energy: -322.634 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.280 local terms energy: -178.151212 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -434.684105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.684105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.684105 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -138.210 Base-Backbone interact. energy: 0.544 local terms energy: -168.711996 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -36.130 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: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -339.995294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.995294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.995294 (E_RNA) where: Base-Base interactions energy: -183.007 where: short stacking energy: -102.127 Base-Backbone interact. energy: -1.270 local terms energy: -155.717654 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -28.628 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: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -183.856839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.856839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.856839 (E_RNA) where: Base-Base interactions energy: -70.309 where: short stacking energy: -54.243 Base-Backbone interact. energy: -0.168 local terms energy: -113.380062 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: 6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -195.649088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.649088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.649088 (E_RNA) where: Base-Base interactions energy: -62.646 where: short stacking energy: -58.691 Base-Backbone interact. energy: -0.719 local terms energy: -132.284094 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -166.502738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.502738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.502738 (E_RNA) where: Base-Base interactions energy: -42.512 where: short stacking energy: -36.152 Base-Backbone interact. energy: -1.144 local terms energy: -122.846145 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: 7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -688.984922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.984922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.984922 (E_RNA) where: Base-Base interactions energy: -469.599 where: short stacking energy: -208.990 Base-Backbone interact. energy: -0.511 local terms energy: -218.874423 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -643.204477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.204477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.204477 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -210.246 Base-Backbone interact. energy: -0.614 local terms energy: -206.009951 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -58.991 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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -603.971298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.971298 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -182.324 Base-Backbone interact. energy: -0.527 local terms energy: -210.454485 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -570.503781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503781 (E_RNA) where: Base-Base interactions energy: -361.046 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.079 local terms energy: -209.378773 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -501.603042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.603042 (E_RNA) where: Base-Base interactions energy: -325.160 where: short stacking energy: -154.943 Base-Backbone interact. energy: 0.583 local terms energy: -177.026567 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -452.089189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.089189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.089189 (E_RNA) where: Base-Base interactions energy: -280.494 where: short stacking energy: -136.193 Base-Backbone interact. energy: -1.911 local terms energy: -169.684012 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -25.681 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -324.382023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.382023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.382023 (E_RNA) where: Base-Base interactions energy: -180.961 where: short stacking energy: -92.055 Base-Backbone interact. energy: -1.379 local terms energy: -142.041254 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -13.097 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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -190.354770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.354770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.354770 (E_RNA) where: Base-Base interactions energy: -68.575 where: short stacking energy: -57.531 Base-Backbone interact. energy: 0.514 local terms energy: -122.293820 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -2.015 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -182.719925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.719925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.719925 (E_RNA) where: Base-Base interactions energy: -83.896 where: short stacking energy: -65.322 Base-Backbone interact. energy: 1.862 local terms energy: -100.686251 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -186.918192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.918192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.918192 (E_RNA) where: Base-Base interactions energy: -49.649 where: short stacking energy: -48.702 Base-Backbone interact. energy: 0.450 local terms energy: -137.719290 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -690.594312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.594312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.594312 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -198.788 Base-Backbone interact. energy: -1.433 local terms energy: -232.122353 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -633.814417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.814417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.814417 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -190.106 Base-Backbone interact. energy: -0.741 local terms energy: -212.671648 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -619.301951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.301951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.301951 (E_RNA) where: Base-Base interactions energy: -410.901 where: short stacking energy: -175.936 Base-Backbone interact. energy: -0.638 local terms energy: -207.763295 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -558.792609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792609 (E_RNA) where: Base-Base interactions energy: -370.038 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.652 local terms energy: -188.101934 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -492.205345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.205345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.205345 (E_RNA) where: Base-Base interactions energy: -306.067 where: short stacking energy: -149.635 Base-Backbone interact. energy: 2.224 local terms energy: -188.362403 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -462.658094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.658094 (E_RNA) where: Base-Base interactions energy: -298.028 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.455 local terms energy: -164.175610 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -326.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.869954 (E_RNA) where: Base-Base interactions energy: -180.546 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.752 local terms energy: -145.572065 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -179.745197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.745197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.745197 (E_RNA) where: Base-Base interactions energy: -57.293 where: short stacking energy: -47.366 Base-Backbone interact. energy: -0.398 local terms energy: -122.053963 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -172.978834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.978834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.978834 (E_RNA) where: Base-Base interactions energy: -57.457 where: short stacking energy: -47.984 Base-Backbone interact. energy: 2.941 local terms energy: -118.462276 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.095 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -172.181929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.181929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.181929 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -53.952 Base-Backbone interact. energy: 0.820 local terms energy: -106.923553 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: 2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -682.472853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.472853 (E_RNA) where: Base-Base interactions energy: -459.253 where: short stacking energy: -201.698 Base-Backbone interact. energy: -0.972 local terms energy: -222.248304 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -644.682937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.682937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.682937 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -185.703 Base-Backbone interact. energy: -1.078 local terms energy: -225.531172 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -615.174423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.174423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.174423 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -188.304 Base-Backbone interact. energy: -0.035 local terms energy: -200.301026 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -54.234 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -551.148909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.148909 (E_RNA) where: Base-Base interactions energy: -370.456 where: short stacking energy: -176.508 Base-Backbone interact. energy: 1.215 local terms energy: -181.907753 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -20.473 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -501.933474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.933474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.933474 (E_RNA) where: Base-Base interactions energy: -311.664 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.191 local terms energy: -190.077707 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -475.065902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.065902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065902 (E_RNA) where: Base-Base interactions energy: -301.973 where: short stacking energy: -135.725 Base-Backbone interact. energy: -0.473 local terms energy: -172.619693 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -294.238221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.238221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.238221 (E_RNA) where: Base-Base interactions energy: -148.374 where: short stacking energy: -78.068 Base-Backbone interact. energy: 0.185 local terms energy: -146.049050 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -7.636 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -191.172967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.172967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.172967 (E_RNA) where: Base-Base interactions energy: -65.678 where: short stacking energy: -49.583 Base-Backbone interact. energy: 1.418 local terms energy: -126.913000 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -197.784847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.784847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.784847 (E_RNA) where: Base-Base interactions energy: -78.234 where: short stacking energy: -41.213 Base-Backbone interact. energy: -0.381 local terms energy: -119.169836 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: 3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -181.948410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.948410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.948410 (E_RNA) where: Base-Base interactions energy: -64.686 where: short stacking energy: -47.809 Base-Backbone interact. energy: -2.452 local terms energy: -114.810341 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: 5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -675.262568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.262568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.262568 (E_RNA) where: Base-Base interactions energy: -462.310 where: short stacking energy: -194.571 Base-Backbone interact. energy: -1.015 local terms energy: -211.937407 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -631.079454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.079454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.079454 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -198.976 Base-Backbone interact. energy: -0.134 local terms energy: -213.481136 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -62.427 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -602.596008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.596008 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.859 local terms energy: -209.594134 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -568.910796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910796 (E_RNA) where: Base-Base interactions energy: -373.896 where: short stacking energy: -173.400 Base-Backbone interact. energy: -1.986 local terms energy: -193.029545 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -45.532 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -513.055785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.055785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.055785 (E_RNA) where: Base-Base interactions energy: -315.863 where: short stacking energy: -149.041 Base-Backbone interact. energy: 0.859 local terms energy: -198.052462 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -29.592 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -472.098085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.098085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.098085 (E_RNA) where: Base-Base interactions energy: -293.618 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.372 local terms energy: -178.108194 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -305.378294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.378294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.378294 (E_RNA) where: Base-Base interactions energy: -162.155 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.469 local terms energy: -142.754168 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -20.153 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -225.153505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.153505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.153505 (E_RNA) where: Base-Base interactions energy: -103.963 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.928 local terms energy: -120.262622 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -6.851 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -182.922599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.922599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.922599 (E_RNA) where: Base-Base interactions energy: -64.097 where: short stacking energy: -42.280 Base-Backbone interact. energy: 0.575 local terms energy: -119.400320 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: 2.481 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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -173.696495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.696495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.696495 (E_RNA) where: Base-Base interactions energy: -50.414 where: short stacking energy: -49.710 Base-Backbone interact. energy: -0.539 local terms energy: -122.743165 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -676.301827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.301827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.301827 (E_RNA) where: Base-Base interactions energy: -454.677 where: short stacking energy: -186.406 Base-Backbone interact. energy: -1.636 local terms energy: -219.988780 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -633.575407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.575407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575407 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -178.777 Base-Backbone interact. energy: -0.673 local terms energy: -209.374342 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -64.351 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -609.516779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.516779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516779 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -186.836 Base-Backbone interact. energy: 0.577 local terms energy: -199.373766 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -27.947 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: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -566.767311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767311 (E_RNA) where: Base-Base interactions energy: -364.425 where: short stacking energy: -171.715 Base-Backbone interact. energy: 0.874 local terms energy: -203.215987 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -506.961742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.961742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.961742 (E_RNA) where: Base-Base interactions energy: -309.030 where: short stacking energy: -148.036 Base-Backbone interact. energy: 0.484 local terms energy: -198.415847 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -43.694 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -427.123220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.123220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.123220 (E_RNA) where: Base-Base interactions energy: -255.657 where: short stacking energy: -108.833 Base-Backbone interact. energy: 0.807 local terms energy: -172.273228 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -298.867649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.867649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.867649 (E_RNA) where: Base-Base interactions energy: -149.539 where: short stacking energy: -82.049 Base-Backbone interact. energy: 0.693 local terms energy: -150.022268 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -231.038530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.038530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.038530 (E_RNA) where: Base-Base interactions energy: -101.601 where: short stacking energy: -66.461 Base-Backbone interact. energy: -0.665 local terms energy: -128.772457 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -174.812861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.812861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.812861 (E_RNA) where: Base-Base interactions energy: -62.283 where: short stacking energy: -45.848 Base-Backbone interact. energy: -0.184 local terms energy: -112.345448 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: 10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -169.914750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.914750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.914750 (E_RNA) where: Base-Base interactions energy: -61.620 where: short stacking energy: -48.655 Base-Backbone interact. energy: 3.013 local terms energy: -111.306985 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -687.952625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.952625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.952625 (E_RNA) where: Base-Base interactions energy: -466.831 where: short stacking energy: -193.959 Base-Backbone interact. energy: -0.889 local terms energy: -220.232682 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -63.089 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -638.873493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.873493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.873493 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -193.628 Base-Backbone interact. energy: -0.320 local terms energy: -211.686335 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -589.438904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438904 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -166.115 Base-Backbone interact. energy: 0.427 local terms energy: -208.647388 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -577.692911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.692911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692911 (E_RNA) where: Base-Base interactions energy: -370.825 where: short stacking energy: -178.972 Base-Backbone interact. energy: 0.128 local terms energy: -206.996491 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -34.506 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -509.267458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.267458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.267458 (E_RNA) where: Base-Base interactions energy: -319.038 where: short stacking energy: -146.618 Base-Backbone interact. energy: -1.330 local terms energy: -188.899076 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -48.890 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -448.842781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.842781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.842781 (E_RNA) where: Base-Base interactions energy: -285.820 where: short stacking energy: -122.997 Base-Backbone interact. energy: 1.343 local terms energy: -164.365883 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.376 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -305.795348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.795348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.795348 (E_RNA) where: Base-Base interactions energy: -157.536 where: short stacking energy: -80.753 Base-Backbone interact. energy: 0.075 local terms energy: -148.333788 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -197.067476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.067476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.067476 (E_RNA) where: Base-Base interactions energy: -61.332 where: short stacking energy: -46.540 Base-Backbone interact. energy: -0.639 local terms energy: -135.096260 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: 2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -179.196551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.196551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.196551 (E_RNA) where: Base-Base interactions energy: -73.077 where: short stacking energy: -46.592 Base-Backbone interact. energy: -0.824 local terms energy: -105.295449 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: 2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -185.147894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.147894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.147894 (E_RNA) where: Base-Base interactions energy: -62.702 where: short stacking energy: -41.945 Base-Backbone interact. energy: -1.013 local terms energy: -121.433266 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -27.865 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -686.728670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.728670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.728670 (E_RNA) where: Base-Base interactions energy: -484.529 where: short stacking energy: -192.743 Base-Backbone interact. energy: -1.273 local terms energy: -200.926450 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -29.436 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -633.392345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.392345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.392345 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -192.349 Base-Backbone interact. energy: -1.662 local terms energy: -220.955791 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -58.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -573.780227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780227 (E_RNA) where: Base-Base interactions energy: -362.112 where: short stacking energy: -151.631 Base-Backbone interact. energy: -1.396 local terms energy: -210.272516 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -564.430680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430680 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.316 local terms energy: -202.433610 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -46.859 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: 364 Temperature: 1.100000 Total energy: -469.182271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.182271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.182271 (E_RNA) where: Base-Base interactions energy: -291.297 where: short stacking energy: -142.623 Base-Backbone interact. energy: -1.229 local terms energy: -176.656558 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -487.746145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.746145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746145 (E_RNA) where: Base-Base interactions energy: -308.173 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.582 local terms energy: -178.991738 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -289.709725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.709725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.709725 (E_RNA) where: Base-Base interactions energy: -141.490 where: short stacking energy: -68.276 Base-Backbone interact. energy: 1.660 local terms energy: -149.879210 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -194.120454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.120454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.120454 (E_RNA) where: Base-Base interactions energy: -73.356 where: short stacking energy: -54.100 Base-Backbone interact. energy: -1.104 local terms energy: -119.659878 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -198.633300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.633300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.633300 (E_RNA) where: Base-Base interactions energy: -70.440 where: short stacking energy: -69.479 Base-Backbone interact. energy: 1.981 local terms energy: -130.174326 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -9.291 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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -164.862942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.862942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.862942 (E_RNA) where: Base-Base interactions energy: -57.354 where: short stacking energy: -38.778 Base-Backbone interact. energy: -3.346 local terms energy: -104.162756 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.058 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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -677.035606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.035606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.035606 (E_RNA) where: Base-Base interactions energy: -466.526 where: short stacking energy: -199.378 Base-Backbone interact. energy: -1.656 local terms energy: -208.853822 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -64.077 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: 365 Temperature: 0.950000 Total energy: -648.930976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.930976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.930976 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -200.758 Base-Backbone interact. energy: -1.372 local terms energy: -215.150226 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -63.419 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -591.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.158744 (E_RNA) where: Base-Base interactions energy: -380.164 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.780 local terms energy: -210.214747 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -54.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -581.260612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260612 (E_RNA) where: Base-Base interactions energy: -385.724 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.763 local terms energy: -194.773707 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -455.310056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.310056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.310056 (E_RNA) where: Base-Base interactions energy: -273.947 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.311 local terms energy: -181.052101 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -35.515 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -481.454731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.454731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454731 (E_RNA) where: Base-Base interactions energy: -305.839 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.667 local terms energy: -174.949427 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -292.730323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.730323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.730323 (E_RNA) where: Base-Base interactions energy: -159.506 where: short stacking energy: -89.048 Base-Backbone interact. energy: -1.067 local terms energy: -132.157285 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -222.509125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.509125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.509125 (E_RNA) where: Base-Base interactions energy: -88.087 where: short stacking energy: -46.862 Base-Backbone interact. energy: -2.191 local terms energy: -132.230847 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -178.480743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.480743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.480743 (E_RNA) where: Base-Base interactions energy: -54.565 where: short stacking energy: -51.383 Base-Backbone interact. energy: 0.379 local terms energy: -124.294370 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.623 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -168.073720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.073720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.073720 (E_RNA) where: Base-Base interactions energy: -58.616 where: short stacking energy: -50.184 Base-Backbone interact. energy: -0.608 local terms energy: -108.849099 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -693.113563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.113563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.113563 (E_RNA) where: Base-Base interactions energy: -467.909 where: short stacking energy: -192.907 Base-Backbone interact. energy: -1.400 local terms energy: -223.804676 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -636.234594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.234594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.234594 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -185.012 Base-Backbone interact. energy: -0.734 local terms energy: -208.440108 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -594.073860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073860 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -178.051 Base-Backbone interact. energy: -0.199 local terms energy: -212.160213 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -579.943688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.943688 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.476 local terms energy: -194.386412 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -30.199 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -515.301976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.301976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.301976 (E_RNA) where: Base-Base interactions energy: -327.314 where: short stacking energy: -149.685 Base-Backbone interact. energy: 0.661 local terms energy: -188.648981 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -437.423706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.423706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.423706 (E_RNA) where: Base-Base interactions energy: -268.816 where: short stacking energy: -128.722 Base-Backbone interact. energy: -0.181 local terms energy: -168.426394 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -35.110 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -298.306144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.306144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.306144 (E_RNA) where: Base-Base interactions energy: -162.332 where: short stacking energy: -108.498 Base-Backbone interact. energy: 1.555 local terms energy: -137.528711 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -18.976 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: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -195.010716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.010716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.010716 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -43.366 Base-Backbone interact. energy: 0.187 local terms energy: -121.326189 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: 0.616 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -185.795232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.795232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.795232 (E_RNA) where: Base-Base interactions energy: -65.833 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.033 local terms energy: -119.928717 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: 2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -170.377568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.377568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.377568 (E_RNA) where: Base-Base interactions energy: -67.678 where: short stacking energy: -45.860 Base-Backbone interact. energy: -0.782 local terms energy: -101.918116 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: 2.901 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: 367 Temperature: 0.900000 Total energy: -676.487833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.487833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.487833 (E_RNA) where: Base-Base interactions energy: -466.350 where: short stacking energy: -196.390 Base-Backbone interact. energy: -2.469 local terms energy: -207.669275 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -62.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -630.994576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.994576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.994576 (E_RNA) where: Base-Base interactions energy: -410.679 where: short stacking energy: -173.200 Base-Backbone interact. energy: -1.135 local terms energy: -219.181040 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -568.993264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993264 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -176.916 Base-Backbone interact. energy: -0.341 local terms energy: -200.580835 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -30.727 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: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -594.677091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.677091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.677091 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -182.826 Base-Backbone interact. energy: 2.450 local terms energy: -197.897350 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -494.982963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.982963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.982963 (E_RNA) where: Base-Base interactions energy: -301.654 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.670 local terms energy: -192.658601 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -38.761 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: 367 Temperature: 1.150000 Total energy: -456.687613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.687613 (E_RNA) where: Base-Base interactions energy: -284.589 where: short stacking energy: -135.873 Base-Backbone interact. energy: -1.153 local terms energy: -170.945919 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -319.719807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.719807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.719807 (E_RNA) where: Base-Base interactions energy: -190.198 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.911 local terms energy: -128.611410 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -9.631 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -203.322340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.322340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.322340 (E_RNA) where: Base-Base interactions energy: -73.760 where: short stacking energy: -65.269 Base-Backbone interact. energy: 0.306 local terms energy: -129.868552 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -180.502002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.502002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.502002 (E_RNA) where: Base-Base interactions energy: -52.842 where: short stacking energy: -50.846 Base-Backbone interact. energy: -0.669 local terms energy: -126.991695 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -181.713637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.713637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.713637 (E_RNA) where: Base-Base interactions energy: -54.415 where: short stacking energy: -41.731 Base-Backbone interact. energy: 0.798 local terms energy: -128.096959 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -673.367818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.367818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.367818 (E_RNA) where: Base-Base interactions energy: -462.327 where: short stacking energy: -192.326 Base-Backbone interact. energy: -0.900 local terms energy: -210.140570 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -624.024173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.024173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.024173 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -172.544 Base-Backbone interact. energy: -1.293 local terms energy: -214.987278 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -612.807212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.807212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.807212 (E_RNA) where: Base-Base interactions energy: -407.123 where: short stacking energy: -185.383 Base-Backbone interact. energy: -0.239 local terms energy: -205.444998 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -556.594572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.594572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594572 (E_RNA) where: Base-Base interactions energy: -372.200 where: short stacking energy: -164.548 Base-Backbone interact. energy: 0.236 local terms energy: -184.630774 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -43.079 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -489.322783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.322783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.322783 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -144.032 Base-Backbone interact. energy: -0.137 local terms energy: -178.468759 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -446.810071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.810071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.810071 (E_RNA) where: Base-Base interactions energy: -269.831 where: short stacking energy: -123.141 Base-Backbone interact. energy: 2.109 local terms energy: -179.087945 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -31.858 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -310.097180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.097180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.097180 (E_RNA) where: Base-Base interactions energy: -159.282 where: short stacking energy: -92.617 Base-Backbone interact. energy: -1.396 local terms energy: -149.418937 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -205.403377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.403377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403377 (E_RNA) where: Base-Base interactions energy: -79.555 where: short stacking energy: -65.038 Base-Backbone interact. energy: 3.272 local terms energy: -129.119830 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -171.359352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.359352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.359352 (E_RNA) where: Base-Base interactions energy: -56.330 where: short stacking energy: -53.576 Base-Backbone interact. energy: 0.133 local terms energy: -115.162273 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: 3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -161.331812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.331812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.331812 (E_RNA) where: Base-Base interactions energy: -60.558 where: short stacking energy: -44.840 Base-Backbone interact. energy: 0.507 local terms energy: -101.281359 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: 10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -686.538649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.538649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.538649 (E_RNA) where: Base-Base interactions energy: -458.554 where: short stacking energy: -198.891 Base-Backbone interact. energy: -0.886 local terms energy: -227.098201 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -620.618398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.618398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.618398 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -178.751 Base-Backbone interact. energy: -0.896 local terms energy: -207.075049 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -32.228 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -594.694162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.694162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694162 (E_RNA) where: Base-Base interactions energy: -412.303 where: short stacking energy: -186.382 Base-Backbone interact. energy: -1.559 local terms energy: -180.832245 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -580.493815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493815 (E_RNA) where: Base-Base interactions energy: -381.745 where: short stacking energy: -177.964 Base-Backbone interact. energy: -0.711 local terms energy: -198.038401 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -510.414582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.414582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414582 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.771 local terms energy: -185.738649 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -52.251 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -452.762090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.762090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.762090 (E_RNA) where: Base-Base interactions energy: -274.988 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.306 local terms energy: -177.468869 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -45.351 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -299.396426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.396426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.396426 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.167 local terms energy: -142.698280 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -13.231 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -199.563056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.563056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.563056 (E_RNA) where: Base-Base interactions energy: -74.894 where: short stacking energy: -71.787 Base-Backbone interact. energy: 0.450 local terms energy: -125.119660 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -190.404386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.404386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.404386 (E_RNA) where: Base-Base interactions energy: -57.699 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.449 local terms energy: -132.256505 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -173.238291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.238291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.238291 (E_RNA) where: Base-Base interactions energy: -79.916 where: short stacking energy: -67.851 Base-Backbone interact. energy: 0.545 local terms energy: -93.867847 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: 4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -692.406519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.406519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.406519 (E_RNA) where: Base-Base interactions energy: -466.594 where: short stacking energy: -176.850 Base-Backbone interact. energy: -0.715 local terms energy: -225.097505 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -32.684 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: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -629.260599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.260599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.260599 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.827 local terms energy: -217.945161 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -599.231034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231034 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -187.203 Base-Backbone interact. energy: -1.004 local terms energy: -204.990443 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -561.510589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.510589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510589 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.762 local terms energy: -200.439795 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.526 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -495.853259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.853259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.853259 (E_RNA) where: Base-Base interactions energy: -320.771 where: short stacking energy: -152.973 Base-Backbone interact. energy: -1.033 local terms energy: -174.048858 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -483.536729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.536729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.536729 (E_RNA) where: Base-Base interactions energy: -311.119 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.259 local terms energy: -172.159450 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -37.993 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -280.759708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.759708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.759708 (E_RNA) where: Base-Base interactions energy: -132.926 where: short stacking energy: -65.479 Base-Backbone interact. energy: 1.607 local terms energy: -149.440745 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -206.600209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.600209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.600209 (E_RNA) where: Base-Base interactions energy: -70.704 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.281 local terms energy: -135.615715 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -189.258142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.258142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.258142 (E_RNA) where: Base-Base interactions energy: -71.780 where: short stacking energy: -43.517 Base-Backbone interact. energy: 0.047 local terms energy: -117.524727 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: 7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -163.579738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.579738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.579738 (E_RNA) where: Base-Base interactions energy: -54.038 where: short stacking energy: -43.892 Base-Backbone interact. energy: 1.015 local terms energy: -110.556466 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: 2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -680.753445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.753445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.753445 (E_RNA) where: Base-Base interactions energy: -461.871 where: short stacking energy: -192.018 Base-Backbone interact. energy: -1.137 local terms energy: -217.744869 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -634.663566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.663566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.663566 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -182.206 Base-Backbone interact. energy: -1.736 local terms energy: -199.175834 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -622.312482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.312482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.312482 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -186.934 Base-Backbone interact. energy: -0.656 local terms energy: -199.274469 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -22.418 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -586.249688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249688 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.047 local terms energy: -209.336321 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -52.166 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -504.685749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.685749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.685749 (E_RNA) where: Base-Base interactions energy: -312.570 where: short stacking energy: -157.681 Base-Backbone interact. energy: 0.764 local terms energy: -192.879213 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -459.843956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.843956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.843956 (E_RNA) where: Base-Base interactions energy: -287.915 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.137 local terms energy: -171.791331 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -328.799281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.799281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.799281 (E_RNA) where: Base-Base interactions energy: -186.425 where: short stacking energy: -92.510 Base-Backbone interact. energy: -1.360 local terms energy: -141.014579 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -17.545 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -219.900776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.900776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.900776 (E_RNA) where: Base-Base interactions energy: -91.217 where: short stacking energy: -63.483 Base-Backbone interact. energy: 2.543 local terms energy: -131.226639 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -189.323092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.323092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.323092 (E_RNA) where: Base-Base interactions energy: -64.060 where: short stacking energy: -58.967 Base-Backbone interact. energy: 0.184 local terms energy: -125.447523 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -163.377059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.377059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.377059 (E_RNA) where: Base-Base interactions energy: -60.420 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.066 local terms energy: -102.890305 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: 3.611 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: 372 Temperature: 0.900000 Total energy: -694.381549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.381549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.381549 (E_RNA) where: Base-Base interactions energy: -459.994 where: short stacking energy: -198.623 Base-Backbone interact. energy: 2.802 local terms energy: -237.189931 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -66.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -632.726488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.726488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.726488 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -194.313 Base-Backbone interact. energy: -0.085 local terms energy: -214.649006 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -594.110160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110160 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -182.098 Base-Backbone interact. energy: 1.169 local terms energy: -193.408155 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -53.299 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -570.833719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.833719 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.635 local terms energy: -182.842552 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -511.358934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.358934 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.120 local terms energy: -186.448315 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.515 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -459.967066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.967066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.967066 (E_RNA) where: Base-Base interactions energy: -296.097 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.788 local terms energy: -163.081590 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -364.896282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.896282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.896282 (E_RNA) where: Base-Base interactions energy: -216.279 where: short stacking energy: -115.002 Base-Backbone interact. energy: -0.559 local terms energy: -148.057510 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -230.817015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.817015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.817015 (E_RNA) where: Base-Base interactions energy: -113.573 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.202 local terms energy: -117.042149 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -161.564055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.564055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.564055 (E_RNA) where: Base-Base interactions energy: -42.855 where: short stacking energy: -29.737 Base-Backbone interact. energy: 0.527 local terms energy: -119.235610 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: 13.573 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -173.537778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.537778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.537778 (E_RNA) where: Base-Base interactions energy: -56.552 where: short stacking energy: -52.472 Base-Backbone interact. energy: -1.295 local terms energy: -115.690905 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: 4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -679.406827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.406827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.406827 (E_RNA) where: Base-Base interactions energy: -450.279 where: short stacking energy: -199.037 Base-Backbone interact. energy: -1.445 local terms energy: -227.682988 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -60.473 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -628.083620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.083620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.083620 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -199.624 Base-Backbone interact. energy: 0.748 local terms energy: -213.576631 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -610.172977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.172977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172977 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.928 local terms energy: -214.783432 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -526.610169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610169 (E_RNA) where: Base-Base interactions energy: -342.102 where: short stacking energy: -156.381 Base-Backbone interact. energy: -1.415 local terms energy: -183.093687 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -543.854269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.854269 (E_RNA) where: Base-Base interactions energy: -362.478 where: short stacking energy: -146.018 Base-Backbone interact. energy: -0.382 local terms energy: -180.995125 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -40.891 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -509.553206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.553206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.553206 (E_RNA) where: Base-Base interactions energy: -313.962 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.093 local terms energy: -195.497644 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -313.540422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.540422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.540422 (E_RNA) where: Base-Base interactions energy: -180.881 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.317 local terms energy: -132.342384 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -265.843485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.843485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.843485 (E_RNA) where: Base-Base interactions energy: -124.511 where: short stacking energy: -87.617 Base-Backbone interact. energy: -1.564 local terms energy: -139.767934 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -200.033666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.033666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.033666 (E_RNA) where: Base-Base interactions energy: -77.781 where: short stacking energy: -58.894 Base-Backbone interact. energy: 0.924 local terms energy: -123.176988 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -186.688454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.688454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.688454 (E_RNA) where: Base-Base interactions energy: -62.455 where: short stacking energy: -46.041 Base-Backbone interact. energy: -1.005 local terms energy: -123.228323 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -670.503335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.503335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.503335 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -203.591 Base-Backbone interact. energy: -0.556 local terms energy: -233.728317 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -631.139996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.139996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.139996 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -182.364 Base-Backbone interact. energy: -1.314 local terms energy: -216.831580 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -61.434 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -613.733370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.733370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.733370 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -184.473 Base-Backbone interact. energy: -0.986 local terms energy: -183.263399 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -55.347 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -516.862680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.862680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.862680 (E_RNA) where: Base-Base interactions energy: -321.555 where: short stacking energy: -159.730 Base-Backbone interact. energy: -1.188 local terms energy: -194.119516 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -538.994363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.994363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.994363 (E_RNA) where: Base-Base interactions energy: -339.930 where: short stacking energy: -154.208 Base-Backbone interact. energy: 2.422 local terms energy: -201.486478 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -489.659437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.659437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.659437 (E_RNA) where: Base-Base interactions energy: -316.598 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.934 local terms energy: -172.127610 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -288.006728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.006728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.006728 (E_RNA) where: Base-Base interactions energy: -146.833 where: short stacking energy: -84.006 Base-Backbone interact. energy: 2.202 local terms energy: -143.375762 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -196.634517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.634517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.634517 (E_RNA) where: Base-Base interactions energy: -55.175 where: short stacking energy: -41.595 Base-Backbone interact. energy: -0.923 local terms energy: -140.536096 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -171.099743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.099743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.099743 (E_RNA) where: Base-Base interactions energy: -45.305 where: short stacking energy: -45.305 Base-Backbone interact. energy: 0.305 local terms energy: -126.099834 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -184.148411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.148411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.148411 (E_RNA) where: Base-Base interactions energy: -58.282 where: short stacking energy: -43.592 Base-Backbone interact. energy: -0.578 local terms energy: -125.288895 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -673.780168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.780168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.780168 (E_RNA) where: Base-Base interactions energy: -445.661 where: short stacking energy: -184.921 Base-Backbone interact. energy: -1.061 local terms energy: -227.058930 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -27.487 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -631.747181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.747181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.747181 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -185.525 Base-Backbone interact. energy: -0.471 local terms energy: -208.210417 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -641.010720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.010720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.010720 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -186.166 Base-Backbone interact. energy: -0.898 local terms energy: -220.988884 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -566.321856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321856 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -155.836 Base-Backbone interact. energy: 0.477 local terms energy: -190.846343 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -498.620879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620879 (E_RNA) where: Base-Base interactions energy: -305.321 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.061 local terms energy: -193.239004 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -457.613007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.613007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.613007 (E_RNA) where: Base-Base interactions energy: -277.831 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.384 local terms energy: -179.397548 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -42.772 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: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -284.594928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.594928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.594928 (E_RNA) where: Base-Base interactions energy: -145.203 where: short stacking energy: -84.937 Base-Backbone interact. energy: 1.402 local terms energy: -140.794882 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -252.199431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.199431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.199431 (E_RNA) where: Base-Base interactions energy: -118.490 where: short stacking energy: -71.661 Base-Backbone interact. energy: 0.661 local terms energy: -134.370171 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -25.364 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -178.243462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.243462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.243462 (E_RNA) where: Base-Base interactions energy: -50.621 where: short stacking energy: -34.490 Base-Backbone interact. energy: -0.774 local terms energy: -126.848849 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: 11.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -174.841022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.841022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.841022 (E_RNA) where: Base-Base interactions energy: -60.686 where: short stacking energy: -36.653 Base-Backbone interact. energy: 2.286 local terms energy: -116.441065 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -15.568 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -678.295459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.295459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.295459 (E_RNA) where: Base-Base interactions energy: -449.887 where: short stacking energy: -196.500 Base-Backbone interact. energy: -1.746 local terms energy: -226.661929 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -617.204062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.204062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.204062 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -180.922 Base-Backbone interact. energy: -1.481 local terms energy: -208.482654 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -56.610 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -628.489019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.489019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.489019 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -194.848 Base-Backbone interact. energy: 0.539 local terms energy: -212.325632 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -60.217 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: 376 Temperature: 1.050000 Total energy: -553.173026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.173026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173026 (E_RNA) where: Base-Base interactions energy: -346.975 where: short stacking energy: -159.194 Base-Backbone interact. energy: -1.795 local terms energy: -204.402661 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -497.789649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.789649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.789649 (E_RNA) where: Base-Base interactions energy: -322.748 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.281 local terms energy: -174.760425 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -26.035 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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -470.811505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.811505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.811505 (E_RNA) where: Base-Base interactions energy: -298.629 where: short stacking energy: -132.042 Base-Backbone interact. energy: 4.094 local terms energy: -176.276850 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -44.587 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -308.296255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.296255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.296255 (E_RNA) where: Base-Base interactions energy: -164.897 where: short stacking energy: -81.586 Base-Backbone interact. energy: 0.088 local terms energy: -143.487516 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -19.927 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -223.020283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.020283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.020283 (E_RNA) where: Base-Base interactions energy: -97.178 where: short stacking energy: -58.253 Base-Backbone interact. energy: -0.905 local terms energy: -124.936534 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -195.336674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.336674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.336674 (E_RNA) where: Base-Base interactions energy: -71.283 where: short stacking energy: -51.616 Base-Backbone interact. energy: 0.043 local terms energy: -124.096665 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: 7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -170.483942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.483942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.483942 (E_RNA) where: Base-Base interactions energy: -47.979 where: short stacking energy: -45.774 Base-Backbone interact. energy: 0.904 local terms energy: -123.408780 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -687.568945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.568945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.568945 (E_RNA) where: Base-Base interactions energy: -470.362 where: short stacking energy: -180.592 Base-Backbone interact. energy: -1.042 local terms energy: -216.165114 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -57.755 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: 377 Temperature: 0.950000 Total energy: -646.833560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.833560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.833560 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -192.660 Base-Backbone interact. energy: -0.086 local terms energy: -219.814818 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -64.779 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: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -613.875093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.875093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.875093 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -181.154 Base-Backbone interact. energy: -1.052 local terms energy: -203.636097 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -49.863 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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -521.315150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.315150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.315150 (E_RNA) where: Base-Base interactions energy: -320.546 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.323 local terms energy: -200.446619 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -562.179093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.179093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179093 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.481 local terms energy: -189.136648 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -51.964 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: 377 Temperature: 1.150000 Total energy: -447.815409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.815409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.815409 (E_RNA) where: Base-Base interactions energy: -282.281 where: short stacking energy: -137.359 Base-Backbone interact. energy: 1.550 local terms energy: -167.084268 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -295.380255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380255 (E_RNA) where: Base-Base interactions energy: -145.101 where: short stacking energy: -61.515 Base-Backbone interact. energy: 1.467 local terms energy: -151.746119 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -26.164 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: 377 Temperature: 1.250000 Total energy: -207.056252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.056252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.056252 (E_RNA) where: Base-Base interactions energy: -74.884 where: short stacking energy: -42.097 Base-Backbone interact. energy: -2.264 local terms energy: -129.908548 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -178.717913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.717913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.717913 (E_RNA) where: Base-Base interactions energy: -59.152 where: short stacking energy: -45.714 Base-Backbone interact. energy: -0.959 local terms energy: -118.607048 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -7.546 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -167.463384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.463384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.463384 (E_RNA) where: Base-Base interactions energy: -73.209 where: short stacking energy: -41.044 Base-Backbone interact. energy: 0.090 local terms energy: -94.344669 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: 11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -679.802848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.802848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.802848 (E_RNA) where: Base-Base interactions energy: -461.797 where: short stacking energy: -195.593 Base-Backbone interact. energy: -1.978 local terms energy: -216.027379 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -649.586925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.586925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.586925 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -204.973 Base-Backbone interact. energy: -0.899 local terms energy: -217.484188 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -61.722 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -588.801355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801355 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -175.535 Base-Backbone interact. energy: -0.252 local terms energy: -202.114088 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -53.822 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -523.405647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.405647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.405647 (E_RNA) where: Base-Base interactions energy: -327.439 where: short stacking energy: -156.988 Base-Backbone interact. energy: -1.531 local terms energy: -194.435251 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -550.485271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.485271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.485271 (E_RNA) where: Base-Base interactions energy: -355.593 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.808 local terms energy: -194.084758 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -486.509054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.509054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.509054 (E_RNA) where: Base-Base interactions energy: -304.960 where: short stacking energy: -142.920 Base-Backbone interact. energy: 0.283 local terms energy: -181.831692 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -42.000 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -280.378759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.378759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.378759 (E_RNA) where: Base-Base interactions energy: -162.819 where: short stacking energy: -90.512 Base-Backbone interact. energy: 1.061 local terms energy: -118.621048 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -191.530126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.530126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.530126 (E_RNA) where: Base-Base interactions energy: -60.240 where: short stacking energy: -56.314 Base-Backbone interact. energy: 0.222 local terms energy: -131.512468 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -171.114213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.114213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.114213 (E_RNA) where: Base-Base interactions energy: -58.045 where: short stacking energy: -52.113 Base-Backbone interact. energy: 0.614 local terms energy: -113.683349 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: 5.298 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -155.735382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.735382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.735382 (E_RNA) where: Base-Base interactions energy: -26.718 where: short stacking energy: -23.911 Base-Backbone interact. energy: 0.042 local terms energy: -129.059143 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: 12.511 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -668.363158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.363158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.363158 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -190.712 Base-Backbone interact. energy: -1.854 local terms energy: -215.726425 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -60.873 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -647.861467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.861467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.861467 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -200.053 Base-Backbone interact. energy: -1.326 local terms energy: -216.901048 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -592.688956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688956 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -166.704 Base-Backbone interact. energy: 1.035 local terms energy: -201.877755 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -556.253201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.253201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.253201 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -167.854 Base-Backbone interact. energy: 1.726 local terms energy: -188.056971 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -512.861354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.861354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.861354 (E_RNA) where: Base-Base interactions energy: -310.411 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.346 local terms energy: -202.104028 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -45.815 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -497.595793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.595793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.595793 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.507 local terms energy: -182.965206 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -324.910368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.910368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.910368 (E_RNA) where: Base-Base interactions energy: -179.952 where: short stacking energy: -111.393 Base-Backbone interact. energy: 0.806 local terms energy: -145.764449 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -190.594387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.594387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.594387 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.263 local terms energy: -122.106517 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -186.157415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.157415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.157415 (E_RNA) where: Base-Base interactions energy: -77.817 where: short stacking energy: -57.019 Base-Backbone interact. energy: 0.957 local terms energy: -109.297166 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: 13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -174.371811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.371811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.371811 (E_RNA) where: Base-Base interactions energy: -74.108 where: short stacking energy: -51.244 Base-Backbone interact. energy: -0.870 local terms energy: -99.392944 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: 8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -667.300186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.300186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.300186 (E_RNA) where: Base-Base interactions energy: -452.819 where: short stacking energy: -193.804 Base-Backbone interact. energy: 0.347 local terms energy: -214.828320 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -63.379 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -628.543821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.543821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.543821 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -180.297 Base-Backbone interact. energy: -0.505 local terms energy: -212.698648 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -56.281 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -584.593688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593688 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -175.800 Base-Backbone interact. energy: -0.568 local terms energy: -175.057750 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -559.648120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648120 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.377 local terms energy: -203.032895 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -53.359 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: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -482.967957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.967957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967957 (E_RNA) where: Base-Base interactions energy: -286.632 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.272 local terms energy: -196.063813 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -486.816152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.816152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.816152 (E_RNA) where: Base-Base interactions energy: -305.640 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.578 local terms energy: -180.597462 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -44.441 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -294.958359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.958359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.958359 (E_RNA) where: Base-Base interactions energy: -152.509 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.697 local terms energy: -141.752751 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -188.108129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.108129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.108129 (E_RNA) where: Base-Base interactions energy: -58.062 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.984 local terms energy: -129.061606 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -190.303322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.303322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.303322 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -38.497 Base-Backbone interact. energy: -1.706 local terms energy: -120.521868 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: 5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -171.977236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.977236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.977236 (E_RNA) where: Base-Base interactions energy: -55.224 where: short stacking energy: -44.681 Base-Backbone interact. energy: 1.659 local terms energy: -118.411610 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -666.597737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.597737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.597737 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.132 local terms energy: -225.922150 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -61.372 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -620.505619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.505619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.505619 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -182.909 Base-Backbone interact. energy: -0.932 local terms energy: -204.540247 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -51.488 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -627.348663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.348663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.348663 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -180.810 Base-Backbone interact. energy: -1.373 local terms energy: -206.632837 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -31.485 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -556.666636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.666636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.666636 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.228 local terms energy: -197.426677 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -475.008832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.008832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.008832 (E_RNA) where: Base-Base interactions energy: -289.914 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.731 local terms energy: -184.364797 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -512.148816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.148816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.148816 (E_RNA) where: Base-Base interactions energy: -334.823 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.424 local terms energy: -176.901793 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -38.053 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -290.576841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.576841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.576841 (E_RNA) where: Base-Base interactions energy: -142.433 where: short stacking energy: -87.647 Base-Backbone interact. energy: 2.501 local terms energy: -150.644414 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -198.717423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.717423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717423 (E_RNA) where: Base-Base interactions energy: -72.526 where: short stacking energy: -60.067 Base-Backbone interact. energy: -0.370 local terms energy: -125.821363 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -176.307713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.307713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.307713 (E_RNA) where: Base-Base interactions energy: -50.619 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.663 local terms energy: -125.025481 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -12.033 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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -160.313075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.313075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.313075 (E_RNA) where: Base-Base interactions energy: -49.970 where: short stacking energy: -39.132 Base-Backbone interact. energy: 0.014 local terms energy: -110.357314 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: 9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -679.679984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.679984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.679984 (E_RNA) where: Base-Base interactions energy: -463.250 where: short stacking energy: -190.825 Base-Backbone interact. energy: -0.177 local terms energy: -216.252990 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -619.256480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.256480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.256480 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -189.578 Base-Backbone interact. energy: -0.456 local terms energy: -196.910364 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -30.113 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -635.033733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.033733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.033733 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -184.355 Base-Backbone interact. energy: -0.204 local terms energy: -213.738590 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -561.639786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.639786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639786 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.831 local terms energy: -193.705976 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -25.121 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: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -548.087726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087726 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.596 local terms energy: -194.490015 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -484.079419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.079419 (E_RNA) where: Base-Base interactions energy: -296.841 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.661 local terms energy: -186.577253 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -27.025 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -271.640368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.640368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.640368 (E_RNA) where: Base-Base interactions energy: -136.412 where: short stacking energy: -79.343 Base-Backbone interact. energy: -1.047 local terms energy: -134.180872 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -7.170 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -186.385193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.385193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.385193 (E_RNA) where: Base-Base interactions energy: -72.697 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.741 local terms energy: -112.947446 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -189.217001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.217001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.217001 (E_RNA) where: Base-Base interactions energy: -74.266 where: short stacking energy: -51.002 Base-Backbone interact. energy: -1.654 local terms energy: -113.296816 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -14.795 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -189.128137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.128137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.128137 (E_RNA) where: Base-Base interactions energy: -72.787 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.080 local terms energy: -116.260848 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: 0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -682.974654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.974654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.974654 (E_RNA) where: Base-Base interactions energy: -465.603 where: short stacking energy: -207.240 Base-Backbone interact. energy: -1.396 local terms energy: -215.975362 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -63.278 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -629.616778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.616778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.616778 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -188.909 Base-Backbone interact. energy: -0.624 local terms energy: -216.809892 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -61.310 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: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -601.095338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095338 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -180.965 Base-Backbone interact. energy: -0.183 local terms energy: -197.200955 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -531.954059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.954059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.954059 (E_RNA) where: Base-Base interactions energy: -351.379 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.600 local terms energy: -179.974741 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -494.933105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.933105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.933105 (E_RNA) where: Base-Base interactions energy: -324.276 where: short stacking energy: -138.179 Base-Backbone interact. energy: 3.460 local terms energy: -174.116751 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -484.584325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.584325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.584325 (E_RNA) where: Base-Base interactions energy: -317.041 where: short stacking energy: -130.569 Base-Backbone interact. energy: -1.299 local terms energy: -166.244075 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -24.529 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -259.869104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.869104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.869104 (E_RNA) where: Base-Base interactions energy: -132.583 where: short stacking energy: -82.112 Base-Backbone interact. energy: -0.593 local terms energy: -126.693114 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -196.630532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.630532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630532 (E_RNA) where: Base-Base interactions energy: -79.133 where: short stacking energy: -64.096 Base-Backbone interact. energy: 0.978 local terms energy: -118.475164 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -172.570453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.570453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.570453 (E_RNA) where: Base-Base interactions energy: -51.894 where: short stacking energy: -46.179 Base-Backbone interact. energy: -0.966 local terms energy: -119.710524 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -28.936 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -172.263096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.263096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.263096 (E_RNA) where: Base-Base interactions energy: -59.675 where: short stacking energy: -52.936 Base-Backbone interact. energy: -0.929 local terms energy: -111.658796 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.928 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -686.771943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.771943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.771943 (E_RNA) where: Base-Base interactions energy: -465.410 where: short stacking energy: -199.978 Base-Backbone interact. energy: -2.182 local terms energy: -219.179942 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -636.245718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.245718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.245718 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -194.028 Base-Backbone interact. energy: -0.354 local terms energy: -225.163350 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -615.039669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.039669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.039669 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -171.289 Base-Backbone interact. energy: -1.286 local terms energy: -210.042222 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -510.055960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.055960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.055960 (E_RNA) where: Base-Base interactions energy: -320.327 where: short stacking energy: -155.863 Base-Backbone interact. energy: -1.026 local terms energy: -188.703428 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -47.872 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: 384 Temperature: 1.100000 Total energy: -491.123598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123598 (E_RNA) where: Base-Base interactions energy: -300.666 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.182 local terms energy: -190.274964 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -40.489 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: 384 Temperature: 1.150000 Total energy: -467.356009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.356009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.356009 (E_RNA) where: Base-Base interactions energy: -300.192 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.118 local terms energy: -167.046289 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -248.745539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.745539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.745539 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.641 local terms energy: -137.638205 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -211.289367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.289367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.289367 (E_RNA) where: Base-Base interactions energy: -81.832 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.309 local terms energy: -129.148576 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -181.619703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.619703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.619703 (E_RNA) where: Base-Base interactions energy: -63.104 where: short stacking energy: -51.397 Base-Backbone interact. energy: -0.559 local terms energy: -117.956808 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: 9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -164.274133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.274133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.274133 (E_RNA) where: Base-Base interactions energy: -54.835 where: short stacking energy: -54.733 Base-Backbone interact. energy: 0.914 local terms energy: -110.353863 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -690.431602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.431602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.431602 (E_RNA) where: Base-Base interactions energy: -485.680 where: short stacking energy: -193.796 Base-Backbone interact. energy: -0.696 local terms energy: -204.055031 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -64.196 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -628.845391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.845391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.845391 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -194.664 Base-Backbone interact. energy: 0.168 local terms energy: -208.038185 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -592.419132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.419132 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.916 local terms energy: -189.495314 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -514.152186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.152186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.152186 (E_RNA) where: Base-Base interactions energy: -320.414 where: short stacking energy: -153.715 Base-Backbone interact. energy: 0.830 local terms energy: -194.567540 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -46.587 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: 385 Temperature: 1.100000 Total energy: -475.224476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.224476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.224476 (E_RNA) where: Base-Base interactions energy: -302.690 where: short stacking energy: -135.347 Base-Backbone interact. energy: 1.163 local terms energy: -173.697846 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -502.425905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.425905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.425905 (E_RNA) where: Base-Base interactions energy: -322.877 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.555 local terms energy: -178.993679 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -41.197 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -266.875676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.875676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.875676 (E_RNA) where: Base-Base interactions energy: -117.156 where: short stacking energy: -57.428 Base-Backbone interact. energy: 2.530 local terms energy: -152.249337 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -7.161 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -201.559952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.559952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.559952 (E_RNA) where: Base-Base interactions energy: -81.317 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.929 local terms energy: -119.313490 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -6.719 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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -194.759012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.759012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.759012 (E_RNA) where: Base-Base interactions energy: -65.250 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.656 local terms energy: -128.852741 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: 0.825 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -179.512451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.512451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.512451 (E_RNA) where: Base-Base interactions energy: -59.024 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.770 local terms energy: -119.718923 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: 1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -698.583852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.583852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.583852 (E_RNA) where: Base-Base interactions energy: -490.853 where: short stacking energy: -199.668 Base-Backbone interact. energy: 0.047 local terms energy: -207.778039 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -619.253039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.253039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.253039 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -191.125 Base-Backbone interact. energy: -0.281 local terms energy: -210.258761 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -60.534 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -601.326666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326666 (E_RNA) where: Base-Base interactions energy: -403.539 where: short stacking energy: -165.116 Base-Backbone interact. energy: -1.908 local terms energy: -195.879799 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -518.150223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.150223 (E_RNA) where: Base-Base interactions energy: -319.152 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.192 local terms energy: -198.806216 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -27.767 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -486.030708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.030708 (E_RNA) where: Base-Base interactions energy: -319.412 where: short stacking energy: -137.742 Base-Backbone interact. energy: -1.021 local terms energy: -165.597133 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -483.243701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.243701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.243701 (E_RNA) where: Base-Base interactions energy: -300.781 where: short stacking energy: -144.348 Base-Backbone interact. energy: -1.872 local terms energy: -180.591584 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -41.116 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -307.182089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.182089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.182089 (E_RNA) where: Base-Base interactions energy: -158.140 where: short stacking energy: -75.363 Base-Backbone interact. energy: -0.471 local terms energy: -148.571087 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -206.901336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.901336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.901336 (E_RNA) where: Base-Base interactions energy: -87.671 where: short stacking energy: -63.850 Base-Backbone interact. energy: -0.961 local terms energy: -118.269700 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -7.109 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -197.768606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.768606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.768606 (E_RNA) where: Base-Base interactions energy: -69.419 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.534 local terms energy: -127.816567 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -21.093 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -180.484317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.484317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.484317 (E_RNA) where: Base-Base interactions energy: -57.043 where: short stacking energy: -37.428 Base-Backbone interact. energy: -1.964 local terms energy: -121.477254 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: 5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -695.882599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.882599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.882599 (E_RNA) where: Base-Base interactions energy: -480.145 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.623 local terms energy: -215.114482 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -622.947371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.947371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.947371 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -198.855 Base-Backbone interact. energy: -0.724 local terms energy: -208.618460 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -622.056160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.056160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.056160 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -180.491 Base-Backbone interact. energy: 0.532 local terms energy: -206.886467 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -511.461518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.461518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.461518 (E_RNA) where: Base-Base interactions energy: -313.040 where: short stacking energy: -158.795 Base-Backbone interact. energy: -1.040 local terms energy: -197.382148 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -484.102112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102112 (E_RNA) where: Base-Base interactions energy: -300.451 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.386 local terms energy: -183.265033 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -33.121 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -479.331767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.331767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.331767 (E_RNA) where: Base-Base interactions energy: -306.986 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.014 local terms energy: -172.331290 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -44.136 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -305.113856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.113856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.113856 (E_RNA) where: Base-Base interactions energy: -154.484 where: short stacking energy: -96.670 Base-Backbone interact. energy: -0.749 local terms energy: -149.881279 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -184.015479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.015479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.015479 (E_RNA) where: Base-Base interactions energy: -57.851 where: short stacking energy: -39.908 Base-Backbone interact. energy: -1.035 local terms energy: -125.129158 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -4.107 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -198.233908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.233908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.233908 (E_RNA) where: Base-Base interactions energy: -78.738 where: short stacking energy: -75.283 Base-Backbone interact. energy: -0.573 local terms energy: -118.922716 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -170.179727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.179727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.179727 (E_RNA) where: Base-Base interactions energy: -60.327 where: short stacking energy: -45.385 Base-Backbone interact. energy: 0.463 local terms energy: -110.315381 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: 12.582 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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -702.020825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.020825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.020825 (E_RNA) where: Base-Base interactions energy: -480.745 where: short stacking energy: -202.295 Base-Backbone interact. energy: -0.548 local terms energy: -220.728217 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -59.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -631.457585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.457585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.457585 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -188.174 Base-Backbone interact. energy: -0.812 local terms energy: -219.963785 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -60.690 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -612.787521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.787521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.787521 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -181.443 Base-Backbone interact. energy: 0.180 local terms energy: -215.859474 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -513.175885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.175885 (E_RNA) where: Base-Base interactions energy: -320.200 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.483 local terms energy: -192.492511 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -477.664613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.664613 (E_RNA) where: Base-Base interactions energy: -292.411 where: short stacking energy: -143.290 Base-Backbone interact. energy: -1.144 local terms energy: -184.109237 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -469.788748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.788748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.788748 (E_RNA) where: Base-Base interactions energy: -302.585 where: short stacking energy: -139.166 Base-Backbone interact. energy: 3.768 local terms energy: -170.972532 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.385 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -327.842146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.842146 (E_RNA) where: Base-Base interactions energy: -179.531 where: short stacking energy: -103.800 Base-Backbone interact. energy: -1.740 local terms energy: -146.571810 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -31.087 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -182.457840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.457840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.457840 (E_RNA) where: Base-Base interactions energy: -58.615 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.031 local terms energy: -123.811348 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: 7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -209.620277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.620277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.620277 (E_RNA) where: Base-Base interactions energy: -87.036 where: short stacking energy: -58.008 Base-Backbone interact. energy: 2.224 local terms energy: -124.808796 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: 5.503 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -179.282634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.282634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.282634 (E_RNA) where: Base-Base interactions energy: -55.172 where: short stacking energy: -55.172 Base-Backbone interact. energy: -0.996 local terms energy: -123.115025 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -690.342327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.342327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.342327 (E_RNA) where: Base-Base interactions energy: -473.431 where: short stacking energy: -187.092 Base-Backbone interact. energy: -1.843 local terms energy: -215.067937 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -628.951772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.951772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.951772 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -192.764 Base-Backbone interact. energy: -0.685 local terms energy: -213.569149 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -620.957976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.957976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.957976 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -199.130 Base-Backbone interact. energy: -1.028 local terms energy: -214.895170 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -61.824 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -514.978520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978520 (E_RNA) where: Base-Base interactions energy: -312.247 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.920 local terms energy: -201.811428 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -532.505418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.505418 (E_RNA) where: Base-Base interactions energy: -340.567 where: short stacking energy: -153.635 Base-Backbone interact. energy: -1.445 local terms energy: -190.493426 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -484.009319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.009319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.009319 (E_RNA) where: Base-Base interactions energy: -310.458 where: short stacking energy: -135.952 Base-Backbone interact. energy: 2.995 local terms energy: -176.545594 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -359.871436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.871436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.871436 (E_RNA) where: Base-Base interactions energy: -197.310 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.452 local terms energy: -162.109936 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -188.225786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.225786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.225786 (E_RNA) where: Base-Base interactions energy: -80.925 where: short stacking energy: -63.002 Base-Backbone interact. energy: 1.315 local terms energy: -108.615219 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: 6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -171.052553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.052553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.052553 (E_RNA) where: Base-Base interactions energy: -54.578 where: short stacking energy: -51.208 Base-Backbone interact. energy: 0.918 local terms energy: -117.392337 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -163.077385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.077385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.077385 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -44.689 Base-Backbone interact. energy: -0.125 local terms energy: -115.145498 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -647.678346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.678346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.678346 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -182.451 Base-Backbone interact. energy: -0.992 local terms energy: -216.602597 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -661.377718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.377718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.377718 (E_RNA) where: Base-Base interactions energy: -461.049 where: short stacking energy: -192.387 Base-Backbone interact. energy: 0.216 local terms energy: -200.545101 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -56.168 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -636.185992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.185992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.185992 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -188.669 Base-Backbone interact. energy: -0.230 local terms energy: -211.045734 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -60.847 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: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -493.679722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.679722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.679722 (E_RNA) where: Base-Base interactions energy: -299.030 where: short stacking energy: -140.931 Base-Backbone interact. energy: -1.423 local terms energy: -193.226064 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -516.223913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.223913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223913 (E_RNA) where: Base-Base interactions energy: -313.865 where: short stacking energy: -153.560 Base-Backbone interact. energy: 0.102 local terms energy: -202.460495 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -44.752 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -482.454223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.454223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.454223 (E_RNA) where: Base-Base interactions energy: -298.593 where: short stacking energy: -122.195 Base-Backbone interact. energy: -1.164 local terms energy: -182.696941 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -30.328 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -357.042050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.042050 (E_RNA) where: Base-Base interactions energy: -194.472 where: short stacking energy: -89.773 Base-Backbone interact. energy: 0.064 local terms energy: -162.634475 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -18.740 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -177.455585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.455585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.455585 (E_RNA) where: Base-Base interactions energy: -67.973 where: short stacking energy: -41.632 Base-Backbone interact. energy: 7.437 local terms energy: -116.919525 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -201.616395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.616395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.616395 (E_RNA) where: Base-Base interactions energy: -77.969 where: short stacking energy: -54.178 Base-Backbone interact. energy: -0.176 local terms energy: -123.470815 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -166.056542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.056542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.056542 (E_RNA) where: Base-Base interactions energy: -45.757 where: short stacking energy: -45.757 Base-Backbone interact. energy: -0.188 local terms energy: -120.111576 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -642.544426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.544426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.544426 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -184.010 Base-Backbone interact. energy: -0.723 local terms energy: -219.797397 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -55.783 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -664.361891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.361891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.361891 (E_RNA) where: Base-Base interactions energy: -452.444 where: short stacking energy: -190.798 Base-Backbone interact. energy: 0.172 local terms energy: -212.089379 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -605.076720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.076720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076720 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -193.765 Base-Backbone interact. energy: -1.480 local terms energy: -213.367540 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -67.662 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -538.606119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.606119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606119 (E_RNA) where: Base-Base interactions energy: -342.384 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.126 local terms energy: -196.095799 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -480.257776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.257776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.257776 (E_RNA) where: Base-Base interactions energy: -296.302 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.334 local terms energy: -183.622281 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -471.772605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.772605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.772605 (E_RNA) where: Base-Base interactions energy: -299.221 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.347 local terms energy: -172.204707 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -340.701803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.701803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.701803 (E_RNA) where: Base-Base interactions energy: -199.949 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.984 local terms energy: -139.769152 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -179.311046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.311046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.311046 (E_RNA) where: Base-Base interactions energy: -46.926 where: short stacking energy: -44.671 Base-Backbone interact. energy: 1.492 local terms energy: -133.877854 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: 6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -192.351567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.351567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.351567 (E_RNA) where: Base-Base interactions energy: -64.479 where: short stacking energy: -58.530 Base-Backbone interact. energy: -1.039 local terms energy: -126.833333 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -162.174883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.174883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.174883 (E_RNA) where: Base-Base interactions energy: -45.431 where: short stacking energy: -44.554 Base-Backbone interact. energy: 2.446 local terms energy: -119.189750 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: 3.905 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: 392 Temperature: 0.900000 Total energy: -683.539321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.539321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.539321 (E_RNA) where: Base-Base interactions energy: -459.231 where: short stacking energy: -194.450 Base-Backbone interact. energy: -2.360 local terms energy: -221.948812 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -634.102113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.102113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.102113 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -183.684 Base-Backbone interact. energy: -1.309 local terms energy: -212.265371 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -60.461 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -621.691416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.691416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.691416 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -191.954 Base-Backbone interact. energy: -0.194 local terms energy: -213.678977 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -515.225700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225700 (E_RNA) where: Base-Base interactions energy: -321.978 where: short stacking energy: -153.942 Base-Backbone interact. energy: -1.565 local terms energy: -191.682900 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -517.522599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.522599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.522599 (E_RNA) where: Base-Base interactions energy: -333.150 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.767 local terms energy: -183.605408 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -37.229 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: 392 Temperature: 1.150000 Total energy: -462.163114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.163114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.163114 (E_RNA) where: Base-Base interactions energy: -279.054 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.359 local terms energy: -182.750767 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -307.550569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.550569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.550569 (E_RNA) where: Base-Base interactions energy: -160.765 where: short stacking energy: -99.880 Base-Backbone interact. energy: 1.236 local terms energy: -148.021571 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -224.880425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.880425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.880425 (E_RNA) where: Base-Base interactions energy: -111.844 where: short stacking energy: -59.186 Base-Backbone interact. energy: -1.756 local terms energy: -111.280086 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: 0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -180.605997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.605997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.605997 (E_RNA) where: Base-Base interactions energy: -66.421 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.428 local terms energy: -113.756464 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -18.895 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -182.974917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.974917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.974917 (E_RNA) where: Base-Base interactions energy: -63.139 where: short stacking energy: -51.009 Base-Backbone interact. energy: 4.248 local terms energy: -124.084489 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -676.384746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.384746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.384746 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -189.986 Base-Backbone interact. energy: -1.305 local terms energy: -209.573543 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -60.204 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: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -635.164021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.164021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.164021 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -187.057 Base-Backbone interact. energy: -0.514 local terms energy: -209.857640 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -620.052036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.052036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.052036 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -193.647 Base-Backbone interact. energy: -2.001 local terms energy: -219.576207 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -64.686 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -533.679029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.679029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679029 (E_RNA) where: Base-Base interactions energy: -336.825 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.340 local terms energy: -196.514600 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -24.521 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -485.539546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.539546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.539546 (E_RNA) where: Base-Base interactions energy: -308.054 where: short stacking energy: -150.699 Base-Backbone interact. energy: -1.042 local terms energy: -176.443912 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -465.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.102684 (E_RNA) where: Base-Base interactions energy: -288.660 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.277 local terms energy: -176.165831 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -298.185600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.185600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.185600 (E_RNA) where: Base-Base interactions energy: -164.928 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.999 local terms energy: -132.258739 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -261.336759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.336759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.336759 (E_RNA) where: Base-Base interactions energy: -124.435 where: short stacking energy: -80.439 Base-Backbone interact. energy: 0.126 local terms energy: -137.027064 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -17.184 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -183.359086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.359086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.359086 (E_RNA) where: Base-Base interactions energy: -60.936 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.213 local terms energy: -122.209711 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: 2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -203.112734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.112734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.112734 (E_RNA) where: Base-Base interactions energy: -88.514 where: short stacking energy: -56.398 Base-Backbone interact. energy: 0.520 local terms energy: -115.118308 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -10.107 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -686.023317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.023317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.023317 (E_RNA) where: Base-Base interactions energy: -464.920 where: short stacking energy: -196.950 Base-Backbone interact. energy: -1.216 local terms energy: -219.887366 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -622.672995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.672995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.672995 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -180.478 Base-Backbone interact. energy: 0.599 local terms energy: -209.504979 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -616.846602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.846602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.846602 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -186.882 Base-Backbone interact. energy: -0.619 local terms energy: -216.565309 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -527.428624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.428624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.428624 (E_RNA) where: Base-Base interactions energy: -340.026 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.365 local terms energy: -187.037396 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -524.494415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.494415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.494415 (E_RNA) where: Base-Base interactions energy: -333.014 where: short stacking energy: -150.121 Base-Backbone interact. energy: 3.030 local terms energy: -194.510585 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -48.228 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: 394 Temperature: 1.150000 Total energy: -474.606252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.606252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.606252 (E_RNA) where: Base-Base interactions energy: -304.703 where: short stacking energy: -145.132 Base-Backbone interact. energy: 0.357 local terms energy: -170.260822 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -43.106 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: 394 Temperature: 1.200000 Total energy: -282.203851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.203851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.203851 (E_RNA) where: Base-Base interactions energy: -139.437 where: short stacking energy: -73.519 Base-Backbone interact. energy: -0.608 local terms energy: -142.158572 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.102 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -279.376438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.376438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.376438 (E_RNA) where: Base-Base interactions energy: -127.997 where: short stacking energy: -61.831 Base-Backbone interact. energy: -1.025 local terms energy: -150.354485 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -169.621176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.621176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.621176 (E_RNA) where: Base-Base interactions energy: -62.473 where: short stacking energy: -56.279 Base-Backbone interact. energy: 1.557 local terms energy: -108.704691 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: 3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -176.644783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.644783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.644783 (E_RNA) where: Base-Base interactions energy: -60.236 where: short stacking energy: -41.410 Base-Backbone interact. energy: -1.287 local terms energy: -115.121017 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: 7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -668.845946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.845946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.845946 (E_RNA) where: Base-Base interactions energy: -455.318 where: short stacking energy: -179.670 Base-Backbone interact. energy: -1.449 local terms energy: -212.078645 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -637.512395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.512395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.512395 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -206.509 Base-Backbone interact. energy: -0.514 local terms energy: -221.878945 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -607.938760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.938760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.938760 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -177.004 Base-Backbone interact. energy: -0.709 local terms energy: -199.912680 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -534.153638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.153638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.153638 (E_RNA) where: Base-Base interactions energy: -341.567 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.688 local terms energy: -191.898813 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -521.296833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.296833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.296833 (E_RNA) where: Base-Base interactions energy: -333.540 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.744 local terms energy: -187.013519 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -459.999378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.999378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999378 (E_RNA) where: Base-Base interactions energy: -287.599 where: short stacking energy: -120.991 Base-Backbone interact. energy: -1.072 local terms energy: -171.329029 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -26.977 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -285.917806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.917806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.917806 (E_RNA) where: Base-Base interactions energy: -147.639 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.512 local terms energy: -137.766660 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -26.791 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -191.854454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.854454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.854454 (E_RNA) where: Base-Base interactions energy: -61.294 where: short stacking energy: -48.402 Base-Backbone interact. energy: -1.035 local terms energy: -129.525192 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -24.201 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -260.343742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.343742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.343742 (E_RNA) where: Base-Base interactions energy: -141.672 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.277 local terms energy: -118.395131 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -10.200 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: 395 Temperature: 1.350000 Total energy: -173.899497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.899497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.899497 (E_RNA) where: Base-Base interactions energy: -54.004 where: short stacking energy: -47.665 Base-Backbone interact. energy: 0.579 local terms energy: -120.474420 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -675.720372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.720372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.720372 (E_RNA) where: Base-Base interactions energy: -457.087 where: short stacking energy: -184.015 Base-Backbone interact. energy: -0.074 local terms energy: -218.559199 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -650.359590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.359590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.359590 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -197.689 Base-Backbone interact. energy: -0.787 local terms energy: -233.180749 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -66.276 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: 396 Temperature: 1.000000 Total energy: -629.278858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.278858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.278858 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -184.761 Base-Backbone interact. energy: 0.370 local terms energy: -217.001337 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -58.577 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -511.402406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.402406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.402406 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.453 local terms energy: -195.283721 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -42.788 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -534.493112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493112 (E_RNA) where: Base-Base interactions energy: -337.761 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.464 local terms energy: -196.267556 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -46.593 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -457.128177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.128177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.128177 (E_RNA) where: Base-Base interactions energy: -292.642 where: short stacking energy: -132.937 Base-Backbone interact. energy: -0.050 local terms energy: -164.436364 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -316.891341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.891341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.891341 (E_RNA) where: Base-Base interactions energy: -192.075 where: short stacking energy: -86.353 Base-Backbone interact. energy: 0.463 local terms energy: -125.279465 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -204.512415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.512415 (E_RNA) where: Base-Base interactions energy: -76.200 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.505 local terms energy: -127.807542 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -5.454 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -248.144118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.144118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.144118 (E_RNA) where: Base-Base interactions energy: -133.413 where: short stacking energy: -80.655 Base-Backbone interact. energy: 0.084 local terms energy: -114.814977 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -169.455889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.455889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.455889 (E_RNA) where: Base-Base interactions energy: -56.859 where: short stacking energy: -44.988 Base-Backbone interact. energy: 0.085 local terms energy: -112.682663 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -671.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.706847 (E_RNA) where: Base-Base interactions energy: -452.401 where: short stacking energy: -190.704 Base-Backbone interact. energy: -1.124 local terms energy: -218.182107 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -645.146947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.146947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.146947 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -194.818 Base-Backbone interact. energy: -1.001 local terms energy: -213.766734 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -616.020651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.020651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.020651 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -187.469 Base-Backbone interact. energy: -0.465 local terms energy: -212.088647 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -59.187 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -539.479019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.479019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.479019 (E_RNA) where: Base-Base interactions energy: -345.690 where: short stacking energy: -155.226 Base-Backbone interact. energy: -2.014 local terms energy: -191.775695 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.284 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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -500.101351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.101351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.101351 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -150.137 Base-Backbone interact. energy: -1.338 local terms energy: -179.687077 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -478.755073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.755073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.755073 (E_RNA) where: Base-Base interactions energy: -296.068 where: short stacking energy: -139.895 Base-Backbone interact. energy: -1.285 local terms energy: -181.402100 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -47.748 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -304.565243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.565243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.565243 (E_RNA) where: Base-Base interactions energy: -166.528 where: short stacking energy: -87.983 Base-Backbone interact. energy: -0.427 local terms energy: -137.610831 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -268.119332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.119332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.119332 (E_RNA) where: Base-Base interactions energy: -135.161 where: short stacking energy: -78.546 Base-Backbone interact. energy: 0.501 local terms energy: -133.459850 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -183.626241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.626241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.626241 (E_RNA) where: Base-Base interactions energy: -61.292 where: short stacking energy: -54.530 Base-Backbone interact. energy: -2.710 local terms energy: -119.624382 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -166.451192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.451192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.451192 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -34.347 Base-Backbone interact. energy: -1.905 local terms energy: -123.506353 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -679.497147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.497147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.497147 (E_RNA) where: Base-Base interactions energy: -467.544 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.253 local terms energy: -211.699795 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -647.217581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.217581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.217581 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.707 local terms energy: -206.070223 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -58.209 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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -610.943932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.943932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.943932 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -193.344 Base-Backbone interact. energy: -0.522 local terms energy: -199.065075 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -545.793745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.793745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793745 (E_RNA) where: Base-Base interactions energy: -353.411 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.494 local terms energy: -191.889013 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -469.805833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.805833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.805833 (E_RNA) where: Base-Base interactions energy: -303.215 where: short stacking energy: -137.547 Base-Backbone interact. energy: -0.387 local terms energy: -166.203559 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -34.817 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -474.553194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.553194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.553194 (E_RNA) where: Base-Base interactions energy: -291.584 where: short stacking energy: -144.061 Base-Backbone interact. energy: -0.338 local terms energy: -182.631570 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -347.158080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.158080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.158080 (E_RNA) where: Base-Base interactions energy: -193.997 where: short stacking energy: -103.436 Base-Backbone interact. energy: -0.577 local terms energy: -152.584075 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -22.434 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: 398 Temperature: 1.250000 Total energy: -255.477990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.477990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.477990 (E_RNA) where: Base-Base interactions energy: -124.891 where: short stacking energy: -66.100 Base-Backbone interact. energy: 1.985 local terms energy: -132.572488 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -4.063 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: 398 Temperature: 1.300000 Total energy: -184.203603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.203603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.203603 (E_RNA) where: Base-Base interactions energy: -49.146 where: short stacking energy: -43.302 Base-Backbone interact. energy: -4.141 local terms energy: -130.916579 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -164.224865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.224865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.224865 (E_RNA) where: Base-Base interactions energy: -53.948 where: short stacking energy: -48.527 Base-Backbone interact. energy: -0.283 local terms energy: -109.993338 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: 10.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -670.568277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.568277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.568277 (E_RNA) where: Base-Base interactions energy: -453.994 where: short stacking energy: -188.317 Base-Backbone interact. energy: -0.876 local terms energy: -215.698296 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -632.179829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.179829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.179829 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -194.137 Base-Backbone interact. energy: 0.044 local terms energy: -214.941012 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -633.262565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.262565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.262565 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -182.570 Base-Backbone interact. energy: -0.769 local terms energy: -217.994791 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -60.378 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -537.383813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.383813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383813 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.684 local terms energy: -191.741851 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -22.085 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -485.245640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.245640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.245640 (E_RNA) where: Base-Base interactions energy: -297.627 where: short stacking energy: -131.623 Base-Backbone interact. energy: -0.469 local terms energy: -187.149080 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -42.663 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -502.071074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.071074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.071074 (E_RNA) where: Base-Base interactions energy: -314.393 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.490 local terms energy: -187.188293 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -23.213 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -330.833462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.833462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.833462 (E_RNA) where: Base-Base interactions energy: -170.462 where: short stacking energy: -87.755 Base-Backbone interact. energy: -2.103 local terms energy: -158.268762 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -19.063 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -255.829204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.829204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.829204 (E_RNA) where: Base-Base interactions energy: -121.534 where: short stacking energy: -67.746 Base-Backbone interact. energy: 0.679 local terms energy: -134.974024 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -5.936 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -164.625767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.625767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.625767 (E_RNA) where: Base-Base interactions energy: -50.468 where: short stacking energy: -43.870 Base-Backbone interact. energy: 1.779 local terms energy: -115.936975 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -18.098 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -170.724408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.724408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.724408 (E_RNA) where: Base-Base interactions energy: -67.730 where: short stacking energy: -57.555 Base-Backbone interact. energy: 0.222 local terms energy: -103.216475 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -675.641079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.641079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.641079 (E_RNA) where: Base-Base interactions energy: -456.771 where: short stacking energy: -192.421 Base-Backbone interact. energy: -2.510 local terms energy: -216.359562 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -61.473 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -643.248347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.248347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.248347 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -198.207 Base-Backbone interact. energy: -0.109 local terms energy: -216.231189 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -63.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -616.736597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.736597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.736597 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -194.604 Base-Backbone interact. energy: -0.883 local terms energy: -218.338132 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -59.472 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -536.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.197629 (E_RNA) where: Base-Base interactions energy: -340.457 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.868 local terms energy: -194.872688 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -486.554260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.554260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.554260 (E_RNA) where: Base-Base interactions energy: -300.479 where: short stacking energy: -137.971 Base-Backbone interact. energy: -1.035 local terms energy: -185.040303 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -40.508 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -481.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.746644 (E_RNA) where: Base-Base interactions energy: -307.874 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.704 local terms energy: -173.168988 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -349.613892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.613892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.613892 (E_RNA) where: Base-Base interactions energy: -212.298 where: short stacking energy: -102.277 Base-Backbone interact. energy: -1.129 local terms energy: -136.187183 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -20.428 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -271.771013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.771013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.771013 (E_RNA) where: Base-Base interactions energy: -135.067 where: short stacking energy: -83.176 Base-Backbone interact. energy: -0.431 local terms energy: -136.272926 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -13.495 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -183.185042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.185042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.185042 (E_RNA) where: Base-Base interactions energy: -52.917 where: short stacking energy: -48.548 Base-Backbone interact. energy: -0.514 local terms energy: -129.753705 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -188.682320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.682320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.682320 (E_RNA) where: Base-Base interactions energy: -65.968 where: short stacking energy: -61.194 Base-Backbone interact. energy: 1.601 local terms energy: -124.315273 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -677.170088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.170088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.170088 (E_RNA) where: Base-Base interactions energy: -451.559 where: short stacking energy: -192.682 Base-Backbone interact. energy: -1.194 local terms energy: -224.416851 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -634.819380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.819380 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -192.273 Base-Backbone interact. energy: -0.919 local terms energy: -219.712353 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -66.113 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -615.754373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.754373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.754373 (E_RNA) where: Base-Base interactions energy: -399.872 where: short stacking energy: -173.309 Base-Backbone interact. energy: -1.157 local terms energy: -214.725401 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -504.428610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.428610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.428610 (E_RNA) where: Base-Base interactions energy: -324.715 where: short stacking energy: -152.137 Base-Backbone interact. energy: 0.035 local terms energy: -179.748396 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -38.902 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: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -503.536420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.536420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.536420 (E_RNA) where: Base-Base interactions energy: -318.182 where: short stacking energy: -147.379 Base-Backbone interact. energy: -1.239 local terms energy: -184.115749 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -502.092493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.092493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.092493 (E_RNA) where: Base-Base interactions energy: -323.123 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.772 local terms energy: -178.197212 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -303.846710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.846710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.846710 (E_RNA) where: Base-Base interactions energy: -161.345 where: short stacking energy: -96.120 Base-Backbone interact. energy: 1.750 local terms energy: -144.251405 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -219.824504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.824504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.824504 (E_RNA) where: Base-Base interactions energy: -68.308 where: short stacking energy: -60.459 Base-Backbone interact. energy: 1.336 local terms energy: -152.852797 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -226.005179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.005179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.005179 (E_RNA) where: Base-Base interactions energy: -108.882 where: short stacking energy: -61.070 Base-Backbone interact. energy: -0.849 local terms energy: -116.273950 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: 6.342 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: 401 Temperature: 1.350000 Total energy: -157.178275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.178275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.178275 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -34.572 Base-Backbone interact. energy: -0.440 local terms energy: -108.320614 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: 8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -647.946024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.946024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.946024 (E_RNA) where: Base-Base interactions energy: -427.298 where: short stacking energy: -190.117 Base-Backbone interact. energy: -1.139 local terms energy: -219.508561 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -683.791552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.791552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.791552 (E_RNA) where: Base-Base interactions energy: -454.268 where: short stacking energy: -197.527 Base-Backbone interact. energy: -3.092 local terms energy: -226.431625 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -619.718065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.718065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.718065 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -182.935 Base-Backbone interact. energy: -0.545 local terms energy: -202.942204 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -31.455 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -512.901861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901861 (E_RNA) where: Base-Base interactions energy: -311.528 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.381 local terms energy: -200.992980 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -539.532470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.532470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.532470 (E_RNA) where: Base-Base interactions energy: -352.971 where: short stacking energy: -168.914 Base-Backbone interact. energy: 0.942 local terms energy: -187.503125 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.858 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -477.582579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.582579 (E_RNA) where: Base-Base interactions energy: -305.363 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.149 local terms energy: -172.070490 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -285.424258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.424258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.424258 (E_RNA) where: Base-Base interactions energy: -154.252 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.586 local terms energy: -130.585579 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -189.996791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.996791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.996791 (E_RNA) where: Base-Base interactions energy: -59.277 where: short stacking energy: -54.431 Base-Backbone interact. energy: -1.330 local terms energy: -129.390219 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -185.537353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.537353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.537353 (E_RNA) where: Base-Base interactions energy: -67.769 where: short stacking energy: -53.675 Base-Backbone interact. energy: -1.558 local terms energy: -116.209885 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -19.976 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -172.573037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.573037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.573037 (E_RNA) where: Base-Base interactions energy: -54.965 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.841 local terms energy: -116.766546 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -649.204210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.204210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.204210 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -195.809 Base-Backbone interact. energy: 0.851 local terms energy: -216.713206 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -58.915 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -671.320294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.320294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.320294 (E_RNA) where: Base-Base interactions energy: -470.836 where: short stacking energy: -193.886 Base-Backbone interact. energy: -1.456 local terms energy: -199.027697 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -622.478376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.478376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.478376 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -187.246 Base-Backbone interact. energy: 2.390 local terms energy: -198.635599 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -57.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -561.776569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.776569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.776569 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.220 local terms energy: -195.112270 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -521.576852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.576852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576852 (E_RNA) where: Base-Base interactions energy: -331.672 where: short stacking energy: -148.402 Base-Backbone interact. energy: -0.393 local terms energy: -189.512456 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -486.276651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.276651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.276651 (E_RNA) where: Base-Base interactions energy: -306.203 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.116 local terms energy: -179.957607 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -45.804 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -289.933270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.933270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.933270 (E_RNA) where: Base-Base interactions energy: -138.034 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.984 local terms energy: -150.915398 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -20.486 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -190.567785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.567785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.567785 (E_RNA) where: Base-Base interactions energy: -60.959 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.340 local terms energy: -129.268626 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.499 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -210.041700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.041700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.041700 (E_RNA) where: Base-Base interactions energy: -80.170 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.389 local terms energy: -129.483003 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -172.086015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.086015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.086015 (E_RNA) where: Base-Base interactions energy: -56.497 where: short stacking energy: -48.514 Base-Backbone interact. energy: -1.259 local terms energy: -114.330615 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -696.059570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.059570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.059570 (E_RNA) where: Base-Base interactions energy: -467.702 where: short stacking energy: -195.704 Base-Backbone interact. energy: -0.306 local terms energy: -228.051997 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -643.990374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.990374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.990374 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -182.660 Base-Backbone interact. energy: -0.362 local terms energy: -226.820602 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -609.080307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080307 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.926 local terms energy: -218.578310 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -557.492160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492160 (E_RNA) where: Base-Base interactions energy: -351.362 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.898 local terms energy: -205.232424 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -511.505293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.505293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.505293 (E_RNA) where: Base-Base interactions energy: -331.703 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.671 local terms energy: -179.131234 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -43.095 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: 404 Temperature: 1.150000 Total energy: -475.599773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.599773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.599773 (E_RNA) where: Base-Base interactions energy: -312.437 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.400 local terms energy: -162.762654 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -285.046587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.046587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.046587 (E_RNA) where: Base-Base interactions energy: -149.924 where: short stacking energy: -69.234 Base-Backbone interact. energy: 0.683 local terms energy: -135.804754 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -182.117758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.117758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.117758 (E_RNA) where: Base-Base interactions energy: -53.164 where: short stacking energy: -50.861 Base-Backbone interact. energy: -1.432 local terms energy: -127.521880 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: 10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -196.657023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.657023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.657023 (E_RNA) where: Base-Base interactions energy: -90.860 where: short stacking energy: -52.824 Base-Backbone interact. energy: -1.438 local terms energy: -104.359154 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -166.688470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.688470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.688470 (E_RNA) where: Base-Base interactions energy: -58.357 where: short stacking energy: -49.814 Base-Backbone interact. energy: 0.755 local terms energy: -109.086411 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -694.119560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.119560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.119560 (E_RNA) where: Base-Base interactions energy: -470.564 where: short stacking energy: -200.775 Base-Backbone interact. energy: -1.117 local terms energy: -222.439043 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -627.290358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.290358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.290358 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -191.629 Base-Backbone interact. energy: -0.794 local terms energy: -217.949469 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -24.760 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -635.231651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.231651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.231651 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -198.099 Base-Backbone interact. energy: -0.228 local terms energy: -222.208238 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -516.583371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.583371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.583371 (E_RNA) where: Base-Base interactions energy: -336.592 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.695 local terms energy: -179.296927 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -545.601051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601051 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.259 local terms energy: -191.752315 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -50.082 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: 405 Temperature: 1.150000 Total energy: -474.218412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218412 (E_RNA) where: Base-Base interactions energy: -292.817 where: short stacking energy: -143.535 Base-Backbone interact. energy: -1.716 local terms energy: -179.685741 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -273.099766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.099766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.099766 (E_RNA) where: Base-Base interactions energy: -133.237 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.431 local terms energy: -139.431589 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -200.029756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.029756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.029756 (E_RNA) where: Base-Base interactions energy: -77.627 where: short stacking energy: -55.914 Base-Backbone interact. energy: -0.753 local terms energy: -121.649847 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: 4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -189.467190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.467190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.467190 (E_RNA) where: Base-Base interactions energy: -69.399 where: short stacking energy: -61.950 Base-Backbone interact. energy: 2.046 local terms energy: -122.114099 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -161.474402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.474402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.474402 (E_RNA) where: Base-Base interactions energy: -50.415 where: short stacking energy: -45.012 Base-Backbone interact. energy: 0.004 local terms energy: -111.063566 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: 11.320 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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -639.628220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.628220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628220 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -191.539 Base-Backbone interact. energy: -1.107 local terms energy: -210.803187 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -57.504 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -667.062657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.062657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.062657 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -184.666 Base-Backbone interact. energy: -0.383 local terms energy: -225.194836 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -632.488295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.488295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.488295 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.744 local terms energy: -220.997638 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -517.808680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.808680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808680 (E_RNA) where: Base-Base interactions energy: -325.401 where: short stacking energy: -143.631 Base-Backbone interact. energy: 0.340 local terms energy: -192.747196 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -542.471729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.471729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471729 (E_RNA) where: Base-Base interactions energy: -355.784 where: short stacking energy: -142.335 Base-Backbone interact. energy: -1.156 local terms energy: -185.530959 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -40.281 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -442.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.741173 (E_RNA) where: Base-Base interactions energy: -274.978 where: short stacking energy: -109.116 Base-Backbone interact. energy: -1.856 local terms energy: -165.906605 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -271.513550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.513550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.513550 (E_RNA) where: Base-Base interactions energy: -130.992 where: short stacking energy: -87.680 Base-Backbone interact. energy: -0.108 local terms energy: -140.414057 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -211.546787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.546787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.546787 (E_RNA) where: Base-Base interactions energy: -85.096 where: short stacking energy: -66.063 Base-Backbone interact. energy: -0.276 local terms energy: -126.175124 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -13.910 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -189.835414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.835414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.835414 (E_RNA) where: Base-Base interactions energy: -73.269 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.630 local terms energy: -115.936389 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: 9.238 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: 406 Temperature: 1.350000 Total energy: -182.196781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.196781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.196781 (E_RNA) where: Base-Base interactions energy: -72.008 where: short stacking energy: -55.483 Base-Backbone interact. energy: 1.898 local terms energy: -112.087280 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -655.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.368735 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -199.938 Base-Backbone interact. energy: -0.611 local terms energy: -224.122226 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -60.926 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -638.808066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.808066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.808066 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -201.652 Base-Backbone interact. energy: -0.106 local terms energy: -216.692322 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -66.896 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: 407 Temperature: 1.000000 Total energy: -645.184117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.184117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.184117 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -181.664 Base-Backbone interact. energy: -1.854 local terms energy: -203.984139 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -551.367575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.367575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367575 (E_RNA) where: Base-Base interactions energy: -359.295 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.828 local terms energy: -191.244596 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -53.369 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -492.512179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.512179 (E_RNA) where: Base-Base interactions energy: -298.432 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.834 local terms energy: -193.246530 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -409.563864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.563864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.563864 (E_RNA) where: Base-Base interactions energy: -247.902 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.463 local terms energy: -161.198606 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -26.171 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -247.675499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.675499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.675499 (E_RNA) where: Base-Base interactions energy: -125.363 where: short stacking energy: -64.006 Base-Backbone interact. energy: 0.556 local terms energy: -122.868292 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -232.629512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.629512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.629512 (E_RNA) where: Base-Base interactions energy: -106.239 where: short stacking energy: -64.894 Base-Backbone interact. energy: 0.751 local terms energy: -127.141802 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: 2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -192.041027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.041027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.041027 (E_RNA) where: Base-Base interactions energy: -69.704 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.964 local terms energy: -121.373347 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -0.833 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -165.879942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.879942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.879942 (E_RNA) where: Base-Base interactions energy: -51.381 where: short stacking energy: -40.663 Base-Backbone interact. energy: -0.149 local terms energy: -114.349699 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: 8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -633.205465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.205465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.205465 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -190.614 Base-Backbone interact. energy: -0.675 local terms energy: -226.776508 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -631.172670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.172670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.172670 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -187.520 Base-Backbone interact. energy: -0.492 local terms energy: -206.306712 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -57.020 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -635.032515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.032515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.032515 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -174.681 Base-Backbone interact. energy: -1.164 local terms energy: -199.653455 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -555.141330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.141330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.141330 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.439 local terms energy: -190.641556 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -52.906 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -513.921831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.921831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.921831 (E_RNA) where: Base-Base interactions energy: -328.775 where: short stacking energy: -136.623 Base-Backbone interact. energy: -2.514 local terms energy: -182.632649 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -406.946205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.946205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.946205 (E_RNA) where: Base-Base interactions energy: -240.764 where: short stacking energy: -119.076 Base-Backbone interact. energy: 0.055 local terms energy: -166.237163 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -313.986320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.986320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.986320 (E_RNA) where: Base-Base interactions energy: -165.030 where: short stacking energy: -95.509 Base-Backbone interact. energy: -0.434 local terms energy: -148.521437 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -194.573433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.573433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.573433 (E_RNA) where: Base-Base interactions energy: -88.180 where: short stacking energy: -61.952 Base-Backbone interact. energy: 3.030 local terms energy: -109.423344 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: 3.795 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -180.935924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.935924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.935924 (E_RNA) where: Base-Base interactions energy: -71.649 where: short stacking energy: -43.312 Base-Backbone interact. energy: -1.856 local terms energy: -107.430844 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -170.177153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.177153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.177153 (E_RNA) where: Base-Base interactions energy: -77.146 where: short stacking energy: -39.927 Base-Backbone interact. energy: 0.508 local terms energy: -93.539525 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: 18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -639.008854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.008854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008854 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -199.907 Base-Backbone interact. energy: -0.126 local terms energy: -219.426651 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -632.218752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.218752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.218752 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -185.139 Base-Backbone interact. energy: -1.063 local terms energy: -219.753241 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -644.978294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.978294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.978294 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -186.263 Base-Backbone interact. energy: -0.595 local terms energy: -199.608720 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -577.649012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649012 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -194.365 Base-Backbone interact. energy: 1.295 local terms energy: -205.971301 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -510.480286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.480286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.480286 (E_RNA) where: Base-Base interactions energy: -326.447 where: short stacking energy: -162.379 Base-Backbone interact. energy: 0.009 local terms energy: -184.042310 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -23.709 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: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -343.315911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.315911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.315911 (E_RNA) where: Base-Base interactions energy: -183.561 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.198 local terms energy: -159.556516 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -385.263934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.263934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.263934 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.397 local terms energy: -134.802848 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -27.075 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -198.491679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.491679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.491679 (E_RNA) where: Base-Base interactions energy: -74.845 where: short stacking energy: -64.708 Base-Backbone interact. energy: 1.798 local terms energy: -125.444752 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -8.772 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -173.553010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.553010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.553010 (E_RNA) where: Base-Base interactions energy: -62.375 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.463 local terms energy: -110.715211 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: 9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -194.989332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.989332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.989332 (E_RNA) where: Base-Base interactions energy: -72.317 where: short stacking energy: -65.175 Base-Backbone interact. energy: 0.535 local terms energy: -123.206748 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -642.924656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.924656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.924656 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -188.786 Base-Backbone interact. energy: 0.331 local terms energy: -224.413743 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -32.841 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: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -603.757723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.757723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.757723 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -179.735 Base-Backbone interact. energy: -1.063 local terms energy: -205.304942 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -648.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.966833 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.849 local terms energy: -209.538141 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -558.325586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.325586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.325586 (E_RNA) where: Base-Base interactions energy: -347.685 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.701 local terms energy: -209.939035 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -27.660 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -506.460729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.460729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.460729 (E_RNA) where: Base-Base interactions energy: -308.204 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.235 local terms energy: -198.021594 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -351.523785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.523785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.523785 (E_RNA) where: Base-Base interactions energy: -190.105 where: short stacking energy: -87.332 Base-Backbone interact. energy: -1.037 local terms energy: -160.381678 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -22.051 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -377.255548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.255548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.255548 (E_RNA) where: Base-Base interactions energy: -213.327 where: short stacking energy: -87.723 Base-Backbone interact. energy: 0.837 local terms energy: -164.765873 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -21.457 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -210.529532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.529532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.529532 (E_RNA) where: Base-Base interactions energy: -76.834 where: short stacking energy: -60.162 Base-Backbone interact. energy: -0.503 local terms energy: -133.192287 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -188.840853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.840853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.840853 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.373 local terms energy: -120.803648 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -0.638 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -168.321342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.321342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.321342 (E_RNA) where: Base-Base interactions energy: -47.713 where: short stacking energy: -40.548 Base-Backbone interact. energy: 2.892 local terms energy: -123.500106 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -15.780 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: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -624.636658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.636658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.636658 (E_RNA) where: Base-Base interactions energy: -415.817 where: short stacking energy: -178.345 Base-Backbone interact. energy: -0.688 local terms energy: -208.132292 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -667.297262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.297262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.297262 (E_RNA) where: Base-Base interactions energy: -465.014 where: short stacking energy: -185.671 Base-Backbone interact. energy: 1.012 local terms energy: -203.295023 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -634.300226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.300226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.300226 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -194.582 Base-Backbone interact. energy: -0.034 local terms energy: -213.885559 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -65.672 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -561.840921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840921 (E_RNA) where: Base-Base interactions energy: -357.406 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.111 local terms energy: -204.324310 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.020 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -485.655428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.655428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.655428 (E_RNA) where: Base-Base interactions energy: -295.450 where: short stacking energy: -143.265 Base-Backbone interact. energy: 0.843 local terms energy: -191.048499 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -427.814315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.814315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.814315 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.159 local terms energy: -186.159778 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -30.912 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: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -291.378479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.378479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.378479 (E_RNA) where: Base-Base interactions energy: -161.885 where: short stacking energy: -71.916 Base-Backbone interact. energy: -0.726 local terms energy: -128.767510 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -201.466208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.466208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.466208 (E_RNA) where: Base-Base interactions energy: -71.773 where: short stacking energy: -52.791 Base-Backbone interact. energy: -1.447 local terms energy: -128.246385 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -190.335569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.335569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.335569 (E_RNA) where: Base-Base interactions energy: -61.152 where: short stacking energy: -33.220 Base-Backbone interact. energy: -0.133 local terms energy: -129.050577 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -204.817853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.817853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.817853 (E_RNA) where: Base-Base interactions energy: -88.796 where: short stacking energy: -60.837 Base-Backbone interact. energy: 2.762 local terms energy: -118.783700 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: 5.321 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -679.409216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.409216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.409216 (E_RNA) where: Base-Base interactions energy: -473.240 where: short stacking energy: -194.527 Base-Backbone interact. energy: 2.705 local terms energy: -208.874626 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -56.678 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -614.968044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.968044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.968044 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -185.902 Base-Backbone interact. energy: -0.816 local terms energy: -205.021635 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -58.290 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: 412 Temperature: 1.000000 Total energy: -606.223757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223757 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -178.180 Base-Backbone interact. energy: 0.087 local terms energy: -204.785846 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -573.999555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.999555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999555 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -181.838 Base-Backbone interact. energy: -1.724 local terms energy: -185.284486 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -491.794416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.794416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.794416 (E_RNA) where: Base-Base interactions energy: -312.550 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.670 local terms energy: -178.573908 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -405.499517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.499517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.499517 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.794 local terms energy: -147.753277 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -309.144782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.144782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.144782 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -71.545 Base-Backbone interact. energy: -1.712 local terms energy: -158.808552 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -191.296592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.296592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.296592 (E_RNA) where: Base-Base interactions energy: -72.856 where: short stacking energy: -59.665 Base-Backbone interact. energy: -0.720 local terms energy: -117.720430 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.574 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -172.618347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.618347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.618347 (E_RNA) where: Base-Base interactions energy: -63.523 where: short stacking energy: -45.788 Base-Backbone interact. energy: 0.285 local terms energy: -109.380261 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: 11.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -163.782987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.782987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.782987 (E_RNA) where: Base-Base interactions energy: -43.187 where: short stacking energy: -41.750 Base-Backbone interact. energy: -0.534 local terms energy: -120.062730 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -673.090778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.090778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.090778 (E_RNA) where: Base-Base interactions energy: -467.421 where: short stacking energy: -188.849 Base-Backbone interact. energy: -0.495 local terms energy: -205.174387 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -615.244722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.244722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.244722 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -168.580 Base-Backbone interact. energy: -1.279 local terms energy: -216.786088 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -616.327661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.327661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.327661 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -177.754 Base-Backbone interact. energy: -1.059 local terms energy: -213.973789 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -59.814 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: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -555.292901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.292901 (E_RNA) where: Base-Base interactions energy: -361.371 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.730 local terms energy: -193.191904 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -490.083082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.083082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.083082 (E_RNA) where: Base-Base interactions energy: -304.302 where: short stacking energy: -143.084 Base-Backbone interact. energy: -1.442 local terms energy: -184.339174 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -37.782 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -405.125725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.125725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.125725 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -124.097 Base-Backbone interact. energy: -2.332 local terms energy: -158.493486 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -285.199519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.199519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.199519 (E_RNA) where: Base-Base interactions energy: -135.122 where: short stacking energy: -76.380 Base-Backbone interact. energy: 1.904 local terms energy: -151.981855 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -12.646 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -203.303495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.303495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.303495 (E_RNA) where: Base-Base interactions energy: -84.265 where: short stacking energy: -55.574 Base-Backbone interact. energy: 1.882 local terms energy: -120.920215 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -4.691 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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -188.647337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.647337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.647337 (E_RNA) where: Base-Base interactions energy: -74.638 where: short stacking energy: -59.447 Base-Backbone interact. energy: 0.159 local terms energy: -114.168134 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -0.630 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -180.737144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.737144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.737144 (E_RNA) where: Base-Base interactions energy: -56.157 where: short stacking energy: -51.031 Base-Backbone interact. energy: -0.285 local terms energy: -124.295127 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -668.772651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.772651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.772651 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -184.638 Base-Backbone interact. energy: -0.051 local terms energy: -214.074809 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -56.769 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: 414 Temperature: 0.950000 Total energy: -624.318752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.318752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.318752 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -188.823 Base-Backbone interact. energy: -0.753 local terms energy: -198.899288 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -602.010759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.010759 (E_RNA) where: Base-Base interactions energy: -396.181 where: short stacking energy: -183.467 Base-Backbone interact. energy: 4.725 local terms energy: -210.555380 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -582.895504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895504 (E_RNA) where: Base-Base interactions energy: -377.386 where: short stacking energy: -182.815 Base-Backbone interact. energy: -0.332 local terms energy: -205.177702 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -484.771568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.771568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.771568 (E_RNA) where: Base-Base interactions energy: -299.610 where: short stacking energy: -124.536 Base-Backbone interact. energy: -1.172 local terms energy: -183.988929 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -41.908 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -426.817625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.817625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.817625 (E_RNA) where: Base-Base interactions energy: -258.677 where: short stacking energy: -122.142 Base-Backbone interact. energy: -1.169 local terms energy: -166.972238 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -306.896997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.896997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.896997 (E_RNA) where: Base-Base interactions energy: -167.125 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.476 local terms energy: -139.296038 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -185.781538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.781538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.781538 (E_RNA) where: Base-Base interactions energy: -62.754 where: short stacking energy: -50.635 Base-Backbone interact. energy: 0.577 local terms energy: -123.604762 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: 9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -193.426927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.426927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.426927 (E_RNA) where: Base-Base interactions energy: -72.457 where: short stacking energy: -60.013 Base-Backbone interact. energy: 1.134 local terms energy: -122.104032 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -198.575406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.575406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.575406 (E_RNA) where: Base-Base interactions energy: -56.754 where: short stacking energy: -53.835 Base-Backbone interact. energy: -1.643 local terms energy: -140.177732 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -14.442 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: 415 Temperature: 0.900000 Total energy: -677.860148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.860148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.860148 (E_RNA) where: Base-Base interactions energy: -473.054 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.734 local terms energy: -204.072506 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -622.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.963738 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -178.656 Base-Backbone interact. energy: -0.148 local terms energy: -212.480744 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -28.244 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: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -625.011753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.011753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.011753 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -180.894 Base-Backbone interact. energy: -0.997 local terms energy: -212.793584 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -563.579083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579083 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -177.129 Base-Backbone interact. energy: -0.184 local terms energy: -187.361779 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -21.725 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: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -515.533266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.533266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.533266 (E_RNA) where: Base-Base interactions energy: -321.304 where: short stacking energy: -135.335 Base-Backbone interact. energy: -0.840 local terms energy: -193.389979 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -450.889367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.889367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.889367 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.615 local terms energy: -167.291745 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -359.115315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.115315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.115315 (E_RNA) where: Base-Base interactions energy: -200.109 where: short stacking energy: -102.922 Base-Backbone interact. energy: -1.360 local terms energy: -157.646011 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -209.365793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.365793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.365793 (E_RNA) where: Base-Base interactions energy: -81.835 where: short stacking energy: -68.810 Base-Backbone interact. energy: -1.925 local terms energy: -125.605792 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -177.964065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.964065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.964065 (E_RNA) where: Base-Base interactions energy: -52.054 where: short stacking energy: -52.095 Base-Backbone interact. energy: 0.812 local terms energy: -126.721833 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -173.733537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.733537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.733537 (E_RNA) where: Base-Base interactions energy: -61.480 where: short stacking energy: -42.477 Base-Backbone interact. energy: 1.079 local terms energy: -113.332765 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.578 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -681.738534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.738534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.738534 (E_RNA) where: Base-Base interactions energy: -471.164 where: short stacking energy: -196.949 Base-Backbone interact. energy: -0.759 local terms energy: -209.815661 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -630.259232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.259232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.259232 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.298 local terms energy: -215.429738 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -62.137 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -591.425258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425258 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.324 local terms energy: -197.380263 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -560.396711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.396711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396711 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -171.352 Base-Backbone interact. energy: 1.082 local terms energy: -195.267848 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -514.780713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.780713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.780713 (E_RNA) where: Base-Base interactions energy: -331.196 where: short stacking energy: -142.431 Base-Backbone interact. energy: -1.142 local terms energy: -182.442364 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -42.673 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -453.753888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.753888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.753888 (E_RNA) where: Base-Base interactions energy: -295.841 where: short stacking energy: -128.152 Base-Backbone interact. energy: 1.178 local terms energy: -159.091585 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -369.230897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.230897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.230897 (E_RNA) where: Base-Base interactions energy: -207.348 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.504 local terms energy: -161.378079 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -194.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.260964 (E_RNA) where: Base-Base interactions energy: -69.227 where: short stacking energy: -52.864 Base-Backbone interact. energy: -1.889 local terms energy: -123.145051 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -187.231060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.231060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.231060 (E_RNA) where: Base-Base interactions energy: -64.678 where: short stacking energy: -46.622 Base-Backbone interact. energy: 2.266 local terms energy: -124.819140 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -170.878153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.878153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.878153 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -44.071 Base-Backbone interact. energy: -0.263 local terms energy: -126.638729 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -680.797979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.797979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.797979 (E_RNA) where: Base-Base interactions energy: -469.764 where: short stacking energy: -189.189 Base-Backbone interact. energy: -3.801 local terms energy: -207.232981 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -61.582 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -625.785415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.785415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.785415 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -183.739 Base-Backbone interact. energy: -1.639 local terms energy: -212.183520 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -28.689 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -600.501005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501005 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -184.921 Base-Backbone interact. energy: -0.416 local terms energy: -184.523562 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -544.478451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478451 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -170.557 Base-Backbone interact. energy: 0.132 local terms energy: -185.048961 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -25.197 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -523.317048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.317048 (E_RNA) where: Base-Base interactions energy: -332.961 where: short stacking energy: -155.141 Base-Backbone interact. energy: -1.290 local terms energy: -189.066304 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -439.534947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.534947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.534947 (E_RNA) where: Base-Base interactions energy: -280.715 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.316 local terms energy: -158.503793 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -330.070632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.070632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.070632 (E_RNA) where: Base-Base interactions energy: -188.464 where: short stacking energy: -103.096 Base-Backbone interact. energy: 1.915 local terms energy: -143.522308 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -210.392306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.392306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.392306 (E_RNA) where: Base-Base interactions energy: -78.980 where: short stacking energy: -55.990 Base-Backbone interact. energy: 0.785 local terms energy: -132.197069 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -178.622376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.622376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.622376 (E_RNA) where: Base-Base interactions energy: -80.687 where: short stacking energy: -42.489 Base-Backbone interact. energy: 3.096 local terms energy: -101.031789 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: 12.017 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: 417 Temperature: 1.350000 Total energy: -179.079982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.079982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.079982 (E_RNA) where: Base-Base interactions energy: -53.966 where: short stacking energy: -53.817 Base-Backbone interact. energy: -0.628 local terms energy: -124.485795 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -8.163 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: 418 Temperature: 0.900000 Total energy: -688.942941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.942941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.942941 (E_RNA) where: Base-Base interactions energy: -483.760 where: short stacking energy: -188.410 Base-Backbone interact. energy: -1.359 local terms energy: -203.823433 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -54.911 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -620.059502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.059502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.059502 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -182.628 Base-Backbone interact. energy: -1.119 local terms energy: -220.377818 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.997245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997245 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -172.983 Base-Backbone interact. energy: 0.306 local terms energy: -194.421036 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -46.387 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -555.830820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830820 (E_RNA) where: Base-Base interactions energy: -378.790 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.598 local terms energy: -176.443346 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -463.443098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.443098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.443098 (E_RNA) where: Base-Base interactions energy: -278.612 where: short stacking energy: -127.976 Base-Backbone interact. energy: -0.545 local terms energy: -184.285373 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -477.622207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.622207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.622207 (E_RNA) where: Base-Base interactions energy: -286.856 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.185 local terms energy: -190.581292 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -39.570 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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -387.756011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.756011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.756011 (E_RNA) where: Base-Base interactions energy: -247.404 where: short stacking energy: -97.507 Base-Backbone interact. energy: 1.949 local terms energy: -142.300525 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -198.435180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.435180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.435180 (E_RNA) where: Base-Base interactions energy: -84.118 where: short stacking energy: -54.590 Base-Backbone interact. energy: 1.136 local terms energy: -115.453965 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: 3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -166.714515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.714515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.714515 (E_RNA) where: Base-Base interactions energy: -53.758 where: short stacking energy: -35.039 Base-Backbone interact. energy: -1.372 local terms energy: -111.584453 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: 10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -180.672136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.672136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.672136 (E_RNA) where: Base-Base interactions energy: -54.468 where: short stacking energy: -53.924 Base-Backbone interact. energy: -0.420 local terms energy: -125.783775 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -1.752 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -678.183987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.183987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.183987 (E_RNA) where: Base-Base interactions energy: -462.133 where: short stacking energy: -201.629 Base-Backbone interact. energy: 0.543 local terms energy: -216.594837 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -28.412 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -621.640567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.640567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.640567 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -181.804 Base-Backbone interact. energy: -0.584 local terms energy: -212.480985 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -612.131134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.131134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.131134 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -176.410 Base-Backbone interact. energy: -1.392 local terms energy: -202.518090 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -52.246 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -565.923577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.923577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923577 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -167.566 Base-Backbone interact. energy: 1.794 local terms energy: -198.285626 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -486.989649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.989649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.989649 (E_RNA) where: Base-Base interactions energy: -298.916 where: short stacking energy: -145.786 Base-Backbone interact. energy: 0.040 local terms energy: -188.113847 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -36.930 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -519.302876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.302876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.302876 (E_RNA) where: Base-Base interactions energy: -327.691 where: short stacking energy: -157.366 Base-Backbone interact. energy: 0.725 local terms energy: -192.337230 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.765 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -415.930494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.930494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.930494 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -108.909 Base-Backbone interact. energy: 0.860 local terms energy: -156.950705 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -209.675961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.675961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.675961 (E_RNA) where: Base-Base interactions energy: -93.745 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.272 local terms energy: -115.659556 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -4.400 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -182.935244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.935244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.935244 (E_RNA) where: Base-Base interactions energy: -63.583 where: short stacking energy: -62.576 Base-Backbone interact. energy: 0.593 local terms energy: -119.945607 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -161.235363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.235363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.235363 (E_RNA) where: Base-Base interactions energy: -49.663 where: short stacking energy: -36.085 Base-Backbone interact. energy: -0.518 local terms energy: -111.054508 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: 5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -672.099067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.099067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.099067 (E_RNA) where: Base-Base interactions energy: -451.719 where: short stacking energy: -191.854 Base-Backbone interact. energy: 0.057 local terms energy: -220.436813 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -618.672212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.672212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.672212 (E_RNA) where: Base-Base interactions energy: -408.993 where: short stacking energy: -189.011 Base-Backbone interact. energy: -0.132 local terms energy: -209.546792 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -59.059 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -587.870529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870529 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -180.650 Base-Backbone interact. energy: -0.660 local terms energy: -201.189930 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -560.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783691 (E_RNA) where: Base-Base interactions energy: -367.415 where: short stacking energy: -162.390 Base-Backbone interact. energy: 0.538 local terms energy: -193.906824 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -50.068 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -496.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.362611 (E_RNA) where: Base-Base interactions energy: -323.023 where: short stacking energy: -147.108 Base-Backbone interact. energy: 0.150 local terms energy: -173.489252 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -449.999070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.999070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.999070 (E_RNA) where: Base-Base interactions energy: -280.426 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.117 local terms energy: -169.456099 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -390.363645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.363645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.363645 (E_RNA) where: Base-Base interactions energy: -233.013 where: short stacking energy: -100.528 Base-Backbone interact. energy: -0.155 local terms energy: -157.195870 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -203.541320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.541320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.541320 (E_RNA) where: Base-Base interactions energy: -73.879 where: short stacking energy: -57.823 Base-Backbone interact. energy: 1.487 local terms energy: -131.149485 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.579 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -194.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.273916 (E_RNA) where: Base-Base interactions energy: -74.352 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.616 local terms energy: -119.305317 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -16.647 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: 420 Temperature: 1.350000 Total energy: -187.401921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.401921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.401921 (E_RNA) where: Base-Base interactions energy: -61.720 where: short stacking energy: -57.024 Base-Backbone interact. energy: 0.198 local terms energy: -125.879821 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: 2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -680.822743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.822743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.822743 (E_RNA) where: Base-Base interactions energy: -466.515 where: short stacking energy: -192.681 Base-Backbone interact. energy: -0.019 local terms energy: -214.288956 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -645.083336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.083336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.083336 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -196.289 Base-Backbone interact. energy: -0.771 local terms energy: -211.033279 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -573.976644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.976644 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.617 local terms energy: -202.760704 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -580.028233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028233 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -167.835 Base-Backbone interact. energy: -1.302 local terms energy: -192.788869 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -530.571781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.571781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.571781 (E_RNA) where: Base-Base interactions energy: -335.921 where: short stacking energy: -148.825 Base-Backbone interact. energy: -1.757 local terms energy: -192.893897 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -402.005674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.005674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.005674 (E_RNA) where: Base-Base interactions energy: -241.986 where: short stacking energy: -112.546 Base-Backbone interact. energy: 1.347 local terms energy: -161.366972 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -351.767770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.767770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.767770 (E_RNA) where: Base-Base interactions energy: -197.039 where: short stacking energy: -97.946 Base-Backbone interact. energy: -0.440 local terms energy: -154.288648 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -22.522 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -197.859102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.859102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.859102 (E_RNA) where: Base-Base interactions energy: -76.486 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.502 local terms energy: -120.870742 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -198.090264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.090264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.090264 (E_RNA) where: Base-Base interactions energy: -57.851 where: short stacking energy: -54.284 Base-Backbone interact. energy: 0.221 local terms energy: -140.460387 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -187.631119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.631119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.631119 (E_RNA) where: Base-Base interactions energy: -68.494 where: short stacking energy: -46.286 Base-Backbone interact. energy: -0.976 local terms energy: -118.161298 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: 1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -697.558517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.558517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.558517 (E_RNA) where: Base-Base interactions energy: -485.661 where: short stacking energy: -207.497 Base-Backbone interact. energy: -1.100 local terms energy: -210.798189 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -647.318871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.318871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.318871 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -200.319 Base-Backbone interact. energy: -0.082 local terms energy: -222.915190 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -579.273733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273733 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.313 local terms energy: -191.936747 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -43.807 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -579.443970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.443970 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -154.779 Base-Backbone interact. energy: -2.658 local terms energy: -186.080284 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -506.312607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.312607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.312607 (E_RNA) where: Base-Base interactions energy: -320.210 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.513 local terms energy: -185.588954 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -418.490427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.490427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.490427 (E_RNA) where: Base-Base interactions energy: -252.021 where: short stacking energy: -138.251 Base-Backbone interact. energy: 1.774 local terms energy: -168.243606 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -357.687750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.687750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.687750 (E_RNA) where: Base-Base interactions energy: -205.594 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.790 local terms energy: -151.304120 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -180.662020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.662020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.662020 (E_RNA) where: Base-Base interactions energy: -62.726 where: short stacking energy: -52.636 Base-Backbone interact. energy: -1.043 local terms energy: -116.892806 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: 4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -181.684974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.684974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.684974 (E_RNA) where: Base-Base interactions energy: -68.973 where: short stacking energy: -56.649 Base-Backbone interact. energy: -1.049 local terms energy: -111.662485 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: 7.782 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -177.369162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.369162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.369162 (E_RNA) where: Base-Base interactions energy: -77.982 where: short stacking energy: -51.497 Base-Backbone interact. energy: -0.271 local terms energy: -99.116269 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -19.755 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -701.280840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.280840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.280840 (E_RNA) where: Base-Base interactions energy: -489.105 where: short stacking energy: -204.717 Base-Backbone interact. energy: -0.972 local terms energy: -211.203805 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -630.101028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.101028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.101028 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -198.964 Base-Backbone interact. energy: 0.302 local terms energy: -217.580616 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -602.185656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.185656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185656 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -175.170 Base-Backbone interact. energy: 0.744 local terms energy: -193.840838 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -56.608 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: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -539.815174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.815174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815174 (E_RNA) where: Base-Base interactions energy: -336.809 where: short stacking energy: -160.959 Base-Backbone interact. energy: -1.391 local terms energy: -201.614898 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -564.947236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947236 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -154.580 Base-Backbone interact. energy: -1.353 local terms energy: -196.103776 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -433.750362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.750362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.750362 (E_RNA) where: Base-Base interactions energy: -256.644 where: short stacking energy: -131.968 Base-Backbone interact. energy: -0.498 local terms energy: -176.608350 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -39.706 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -361.245006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.245006 (E_RNA) where: Base-Base interactions energy: -194.368 where: short stacking energy: -105.560 Base-Backbone interact. energy: -1.804 local terms energy: -165.072982 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -202.256092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.256092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.256092 (E_RNA) where: Base-Base interactions energy: -80.099 where: short stacking energy: -43.619 Base-Backbone interact. energy: -3.248 local terms energy: -118.909608 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.452 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: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -201.533484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.533484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.533484 (E_RNA) where: Base-Base interactions energy: -86.062 where: short stacking energy: -41.745 Base-Backbone interact. energy: -0.726 local terms energy: -114.744942 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -24.372 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -182.001751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.001751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.001751 (E_RNA) where: Base-Base interactions energy: -57.867 where: short stacking energy: -43.316 Base-Backbone interact. energy: 0.818 local terms energy: -124.952917 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -687.952099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.952099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.952099 (E_RNA) where: Base-Base interactions energy: -474.115 where: short stacking energy: -183.425 Base-Backbone interact. energy: -1.540 local terms energy: -212.297301 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -631.646592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.646592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.646592 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -194.200 Base-Backbone interact. energy: -2.073 local terms energy: -220.571655 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -606.463169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.463169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463169 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.182 local terms energy: -202.679716 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -51.062 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -527.031273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.031273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.031273 (E_RNA) where: Base-Base interactions energy: -339.139 where: short stacking energy: -147.760 Base-Backbone interact. energy: 1.044 local terms energy: -188.936890 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -41.097 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -545.570690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.570690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.570690 (E_RNA) where: Base-Base interactions energy: -349.581 where: short stacking energy: -159.423 Base-Backbone interact. energy: 0.765 local terms energy: -196.754345 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -429.927283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.927283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.927283 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.788 local terms energy: -175.823199 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -326.924075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.924075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.924075 (E_RNA) where: Base-Base interactions energy: -171.500 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.586 local terms energy: -154.837711 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -25.131 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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -202.820385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.820385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.820385 (E_RNA) where: Base-Base interactions energy: -66.310 where: short stacking energy: -65.761 Base-Backbone interact. energy: -0.242 local terms energy: -136.267741 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -175.494655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.494655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.494655 (E_RNA) where: Base-Base interactions energy: -36.689 where: short stacking energy: -34.418 Base-Backbone interact. energy: 3.587 local terms energy: -142.392904 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: 2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -168.035372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.035372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.035372 (E_RNA) where: Base-Base interactions energy: -57.150 where: short stacking energy: -40.311 Base-Backbone interact. energy: 4.843 local terms energy: -115.728540 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -705.696433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.696433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.696433 (E_RNA) where: Base-Base interactions energy: -490.985 where: short stacking energy: -210.480 Base-Backbone interact. energy: -1.139 local terms energy: -213.572363 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -65.089 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -641.786043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.786043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.786043 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -215.625 Base-Backbone interact. energy: -0.011 local terms energy: -224.440409 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -604.203511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203511 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.444 local terms energy: -214.081353 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -552.332567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.332567 (E_RNA) where: Base-Base interactions energy: -360.885 where: short stacking energy: -163.739 Base-Backbone interact. energy: -1.280 local terms energy: -190.168053 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -511.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185599 (E_RNA) where: Base-Base interactions energy: -329.267 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.276 local terms energy: -181.642868 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -412.137708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.137708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.137708 (E_RNA) where: Base-Base interactions energy: -241.603 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.150 local terms energy: -170.385136 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -316.235410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.235410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.235410 (E_RNA) where: Base-Base interactions energy: -165.746 where: short stacking energy: -94.588 Base-Backbone interact. energy: -0.240 local terms energy: -150.248672 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -24.509 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -195.416389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.416389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.416389 (E_RNA) where: Base-Base interactions energy: -69.786 where: short stacking energy: -56.692 Base-Backbone interact. energy: -1.629 local terms energy: -124.001720 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: 2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -192.921454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.921454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.921454 (E_RNA) where: Base-Base interactions energy: -78.290 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.646 local terms energy: -113.985618 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -22.143 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -185.594776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.594776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.594776 (E_RNA) where: Base-Base interactions energy: -73.618 where: short stacking energy: -49.749 Base-Backbone interact. energy: -0.992 local terms energy: -110.984606 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: 4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -712.190012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.190012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.190012 (E_RNA) where: Base-Base interactions energy: -489.682 where: short stacking energy: -192.522 Base-Backbone interact. energy: 0.016 local terms energy: -222.524462 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -649.388013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.388013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.388013 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -207.119 Base-Backbone interact. energy: -0.498 local terms energy: -223.060357 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -580.993006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993006 (E_RNA) where: Base-Base interactions energy: -374.282 where: short stacking energy: -175.712 Base-Backbone interact. energy: -0.034 local terms energy: -206.677249 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -581.913077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913077 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -165.510 Base-Backbone interact. energy: 1.104 local terms energy: -193.845886 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -488.790761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.790761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.790761 (E_RNA) where: Base-Base interactions energy: -315.441 where: short stacking energy: -144.007 Base-Backbone interact. energy: -1.665 local terms energy: -171.684531 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -424.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.742793 (E_RNA) where: Base-Base interactions energy: -269.931 where: short stacking energy: -124.403 Base-Backbone interact. energy: -0.464 local terms energy: -154.347696 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -275.609364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.609364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.609364 (E_RNA) where: Base-Base interactions energy: -141.206 where: short stacking energy: -78.528 Base-Backbone interact. energy: -0.865 local terms energy: -133.539100 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -210.984939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.984939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.984939 (E_RNA) where: Base-Base interactions energy: -83.943 where: short stacking energy: -57.512 Base-Backbone interact. energy: 0.772 local terms energy: -127.814343 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -186.002790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.002790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.002790 (E_RNA) where: Base-Base interactions energy: -59.858 where: short stacking energy: -60.475 Base-Backbone interact. energy: -0.671 local terms energy: -125.474304 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -166.252309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.252309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.252309 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -27.794 Base-Backbone interact. energy: 2.189 local terms energy: -123.578554 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: 8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -706.737246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.737246 (E_RNA) where: Base-Base interactions energy: -483.683 where: short stacking energy: -218.160 Base-Backbone interact. energy: -0.920 local terms energy: -222.133643 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -624.993365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.993365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.993365 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -199.974 Base-Backbone interact. energy: -0.779 local terms energy: -222.683238 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -560.453233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.453233 (E_RNA) where: Base-Base interactions energy: -361.421 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.076 local terms energy: -198.956441 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -583.425559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425559 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -168.912 Base-Backbone interact. energy: 0.166 local terms energy: -187.801393 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -498.530407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.530407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.530407 (E_RNA) where: Base-Base interactions energy: -316.488 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.000 local terms energy: -182.042331 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -393.657247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.657247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.657247 (E_RNA) where: Base-Base interactions energy: -233.308 where: short stacking energy: -106.042 Base-Backbone interact. energy: 0.383 local terms energy: -160.732790 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -19.066 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: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -299.097510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.097510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.097510 (E_RNA) where: Base-Base interactions energy: -160.804 where: short stacking energy: -94.537 Base-Backbone interact. energy: -1.088 local terms energy: -137.204958 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -20.004 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: 427 Temperature: 1.250000 Total energy: -239.139469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.139469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.139469 (E_RNA) where: Base-Base interactions energy: -84.368 where: short stacking energy: -60.520 Base-Backbone interact. energy: -1.617 local terms energy: -153.153919 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -189.622752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.622752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.622752 (E_RNA) where: Base-Base interactions energy: -67.864 where: short stacking energy: -53.462 Base-Backbone interact. energy: 0.239 local terms energy: -121.997232 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: 2.123 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -167.458447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.458447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.458447 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -44.299 Base-Backbone interact. energy: -0.044 local terms energy: -115.453102 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: 0.933 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -687.691594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.691594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.691594 (E_RNA) where: Base-Base interactions energy: -476.968 where: short stacking energy: -199.818 Base-Backbone interact. energy: -1.607 local terms energy: -209.116375 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -637.464834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.464834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.464834 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -187.226 Base-Backbone interact. energy: -0.758 local terms energy: -220.115795 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -64.455 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -575.445542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445542 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.650 local terms energy: -190.800533 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -50.354 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -577.675612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.675612 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.605 local terms energy: -196.275606 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -49.901 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -509.530642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.530642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530642 (E_RNA) where: Base-Base interactions energy: -316.713 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.441 local terms energy: -192.376363 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.442 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -410.171721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.171721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.171721 (E_RNA) where: Base-Base interactions energy: -233.328 where: short stacking energy: -110.299 Base-Backbone interact. energy: 2.257 local terms energy: -179.100571 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -28.128 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -308.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613524 (E_RNA) where: Base-Base interactions energy: -157.485 where: short stacking energy: -101.555 Base-Backbone interact. energy: -0.395 local terms energy: -150.733626 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -186.686343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.686343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.686343 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -50.883 Base-Backbone interact. energy: 1.459 local terms energy: -118.826323 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: 0.233 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -192.431244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.431244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.431244 (E_RNA) where: Base-Base interactions energy: -63.442 where: short stacking energy: -47.338 Base-Backbone interact. energy: 2.202 local terms energy: -131.191397 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -173.340822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.340822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.340822 (E_RNA) where: Base-Base interactions energy: -63.205 where: short stacking energy: -35.325 Base-Backbone interact. energy: 1.193 local terms energy: -111.329130 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: 13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -689.732867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.732867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.732867 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -184.037 Base-Backbone interact. energy: -1.088 local terms energy: -212.326733 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -651.435141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.435141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.435141 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -211.781 Base-Backbone interact. energy: -0.437 local terms energy: -222.254579 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -580.652833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652833 (E_RNA) where: Base-Base interactions energy: -372.785 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.106 local terms energy: -207.761878 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -53.909 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -523.986747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.986747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986747 (E_RNA) where: Base-Base interactions energy: -324.597 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.791 local terms energy: -198.599302 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -563.891852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891852 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.426 local terms energy: -188.540165 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.925 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -403.865316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.865316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.865316 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -113.262 Base-Backbone interact. energy: -1.125 local terms energy: -150.633677 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -25.953 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -306.376534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.376534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.376534 (E_RNA) where: Base-Base interactions energy: -152.136 where: short stacking energy: -77.880 Base-Backbone interact. energy: -1.190 local terms energy: -153.050520 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -31.595 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -202.494794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.494794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.494794 (E_RNA) where: Base-Base interactions energy: -69.987 where: short stacking energy: -64.259 Base-Backbone interact. energy: 2.818 local terms energy: -135.325984 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -12.475 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: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -191.600173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.600173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.600173 (E_RNA) where: Base-Base interactions energy: -73.908 where: short stacking energy: -73.356 Base-Backbone interact. energy: 3.635 local terms energy: -121.326907 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.386 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -180.300129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.300129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.300129 (E_RNA) where: Base-Base interactions energy: -57.048 where: short stacking energy: -52.676 Base-Backbone interact. energy: 0.952 local terms energy: -124.204343 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: 5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -694.791540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.791540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.791540 (E_RNA) where: Base-Base interactions energy: -484.488 where: short stacking energy: -197.008 Base-Backbone interact. energy: -1.797 local terms energy: -208.506209 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -634.157310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.157310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.157310 (E_RNA) where: Base-Base interactions energy: -419.526 where: short stacking energy: -194.620 Base-Backbone interact. energy: -0.418 local terms energy: -214.213008 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -59.889 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -571.759750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759750 (E_RNA) where: Base-Base interactions energy: -364.141 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.113 local terms energy: -207.505564 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -557.237190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.237190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237190 (E_RNA) where: Base-Base interactions energy: -358.699 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.615 local terms energy: -197.923717 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -540.320005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.320005 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.791 local terms energy: -177.112733 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -42.316 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -414.188911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.188911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.188911 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -120.302 Base-Backbone interact. energy: 3.696 local terms energy: -151.859418 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -33.870 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -334.989781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.989781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.989781 (E_RNA) where: Base-Base interactions energy: -191.877 where: short stacking energy: -97.393 Base-Backbone interact. energy: 3.118 local terms energy: -146.230935 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -252.738409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.738409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.738409 (E_RNA) where: Base-Base interactions energy: -126.883 where: short stacking energy: -79.385 Base-Backbone interact. energy: -1.001 local terms energy: -124.854421 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -171.270061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.270061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.270061 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -33.973 Base-Backbone interact. energy: -2.077 local terms energy: -114.607390 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: 1.545 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -173.878441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.878441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.878441 (E_RNA) where: Base-Base interactions energy: -45.318 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.620 local terms energy: -127.940628 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -17.956 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -697.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.007684 (E_RNA) where: Base-Base interactions energy: -485.298 where: short stacking energy: -198.350 Base-Backbone interact. energy: 1.424 local terms energy: -213.133344 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -60.758 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -627.121552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.121552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.121552 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -200.329 Base-Backbone interact. energy: -0.008 local terms energy: -213.916196 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -58.487 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -569.226571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226571 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.785 local terms energy: -211.389028 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -544.735474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735474 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.429 local terms energy: -178.429249 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -546.999556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.999556 (E_RNA) where: Base-Base interactions energy: -359.366 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.487 local terms energy: -187.146319 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -418.427217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.427217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.427217 (E_RNA) where: Base-Base interactions energy: -268.867 where: short stacking energy: -113.873 Base-Backbone interact. energy: 1.496 local terms energy: -151.056387 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -328.370296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.370296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.370296 (E_RNA) where: Base-Base interactions energy: -185.068 where: short stacking energy: -92.019 Base-Backbone interact. energy: -0.281 local terms energy: -143.021110 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -212.251878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.251878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.251878 (E_RNA) where: Base-Base interactions energy: -96.545 where: short stacking energy: -47.452 Base-Backbone interact. energy: 3.728 local terms energy: -119.434553 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -196.578251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.578251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.578251 (E_RNA) where: Base-Base interactions energy: -62.606 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.405 local terms energy: -133.567417 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -153.503813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.503813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.503813 (E_RNA) where: Base-Base interactions energy: -65.648 where: short stacking energy: -47.563 Base-Backbone interact. energy: 0.951 local terms energy: -88.807674 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: 9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -691.485721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.485721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.485721 (E_RNA) where: Base-Base interactions energy: -456.378 where: short stacking energy: -201.368 Base-Backbone interact. energy: -0.693 local terms energy: -234.414876 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -65.955 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: 432 Temperature: 0.950000 Total energy: -609.552479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552479 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -170.718 Base-Backbone interact. energy: 1.083 local terms energy: -209.875879 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -566.007437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.007437 (E_RNA) where: Base-Base interactions energy: -363.403 where: short stacking energy: -165.778 Base-Backbone interact. energy: -1.080 local terms energy: -201.524313 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -57.949 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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -571.097639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097639 (E_RNA) where: Base-Base interactions energy: -374.184 where: short stacking energy: -174.974 Base-Backbone interact. energy: 0.987 local terms energy: -197.900982 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -25.188 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: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -550.220440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.220440 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.746 local terms energy: -189.165033 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -423.023484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.023484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.023484 (E_RNA) where: Base-Base interactions energy: -252.925 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.184 local terms energy: -169.914734 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -385.608792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.608792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.608792 (E_RNA) where: Base-Base interactions energy: -211.176 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.933 local terms energy: -173.500008 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -214.118847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.118847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.118847 (E_RNA) where: Base-Base interactions energy: -91.602 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.462 local terms energy: -122.054200 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -211.784069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.784069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.784069 (E_RNA) where: Base-Base interactions energy: -90.523 where: short stacking energy: -47.772 Base-Backbone interact. energy: 2.039 local terms energy: -123.299918 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: 8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -167.393693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.393693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.393693 (E_RNA) where: Base-Base interactions energy: -44.364 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.836 local terms energy: -122.193149 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -0.903 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -682.371261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.371261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.371261 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -198.630 Base-Backbone interact. energy: 0.187 local terms energy: -223.615911 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -629.321827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.321827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.321827 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -195.158 Base-Backbone interact. energy: -2.005 local terms energy: -220.488238 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -600.985735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.985735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985735 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -163.929 Base-Backbone interact. energy: -1.986 local terms energy: -209.695104 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -581.087855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087855 (E_RNA) where: Base-Base interactions energy: -387.597 where: short stacking energy: -160.774 Base-Backbone interact. energy: 1.006 local terms energy: -194.497031 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -49.487 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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -565.010627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010627 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.434 local terms energy: -194.855003 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -52.458 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -414.710887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.710887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.710887 (E_RNA) where: Base-Base interactions energy: -251.377 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.386 local terms energy: -162.947559 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -342.698688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.698688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.698688 (E_RNA) where: Base-Base interactions energy: -189.330 where: short stacking energy: -97.061 Base-Backbone interact. energy: -2.397 local terms energy: -150.971150 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -254.845777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.845777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.845777 (E_RNA) where: Base-Base interactions energy: -125.286 where: short stacking energy: -74.952 Base-Backbone interact. energy: 1.952 local terms energy: -131.511185 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -170.769067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.769067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.769067 (E_RNA) where: Base-Base interactions energy: -68.598 where: short stacking energy: -48.176 Base-Backbone interact. energy: -1.631 local terms energy: -100.539216 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: 5.922 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -167.204237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.204237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.204237 (E_RNA) where: Base-Base interactions energy: -41.933 where: short stacking energy: -32.598 Base-Backbone interact. energy: -1.007 local terms energy: -124.263465 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: 11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -686.035595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.035595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.035595 (E_RNA) where: Base-Base interactions energy: -451.462 where: short stacking energy: -187.895 Base-Backbone interact. energy: -1.674 local terms energy: -232.899751 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -620.395910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.395910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.395910 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -197.243 Base-Backbone interact. energy: -0.634 local terms energy: -214.149773 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -604.556021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556021 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -155.330 Base-Backbone interact. energy: 0.197 local terms energy: -188.432115 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -578.133534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133534 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.587 local terms energy: -190.255857 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -533.830435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.830435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.830435 (E_RNA) where: Base-Base interactions energy: -344.199 where: short stacking energy: -141.325 Base-Backbone interact. energy: -1.405 local terms energy: -188.226348 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -43.911 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -416.714387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.714387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.714387 (E_RNA) where: Base-Base interactions energy: -273.621 where: short stacking energy: -127.335 Base-Backbone interact. energy: -1.334 local terms energy: -141.759207 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -325.428358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.428358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.428358 (E_RNA) where: Base-Base interactions energy: -179.837 where: short stacking energy: -94.618 Base-Backbone interact. energy: 0.679 local terms energy: -146.271013 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -275.752822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.752822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.752822 (E_RNA) where: Base-Base interactions energy: -141.590 where: short stacking energy: -74.648 Base-Backbone interact. energy: -1.079 local terms energy: -133.084627 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -14.925 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -202.857942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.857942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.857942 (E_RNA) where: Base-Base interactions energy: -92.723 where: short stacking energy: -51.689 Base-Backbone interact. energy: -1.540 local terms energy: -108.595735 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -169.012637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.012637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.012637 (E_RNA) where: Base-Base interactions energy: -58.834 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.626 local terms energy: -109.552323 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: 9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -674.916548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.916548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.916548 (E_RNA) where: Base-Base interactions energy: -458.344 where: short stacking energy: -193.990 Base-Backbone interact. energy: -0.951 local terms energy: -215.621085 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -605.384921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384921 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.864 local terms energy: -200.566489 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -602.577747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577747 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -176.760 Base-Backbone interact. energy: -0.059 local terms energy: -208.094684 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -593.914268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.914268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.914268 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -164.440 Base-Backbone interact. energy: 0.926 local terms energy: -206.913710 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -561.386449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.386449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386449 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.223 local terms energy: -200.046343 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -372.325432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.325432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.325432 (E_RNA) where: Base-Base interactions energy: -213.596 where: short stacking energy: -116.132 Base-Backbone interact. energy: 0.355 local terms energy: -159.084308 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -29.872 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -409.126861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.126861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.126861 (E_RNA) where: Base-Base interactions energy: -254.503 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.536 local terms energy: -154.087856 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -27.841 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -247.829037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.829037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.829037 (E_RNA) where: Base-Base interactions energy: -112.981 where: short stacking energy: -68.285 Base-Backbone interact. energy: 0.567 local terms energy: -135.415213 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -178.149509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.149509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.149509 (E_RNA) where: Base-Base interactions energy: -62.686 where: short stacking energy: -43.658 Base-Backbone interact. energy: 1.553 local terms energy: -117.016605 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -177.534113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.534113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.534113 (E_RNA) where: Base-Base interactions energy: -42.872 where: short stacking energy: -38.178 Base-Backbone interact. energy: 1.078 local terms energy: -135.740040 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -683.434857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.434857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.434857 (E_RNA) where: Base-Base interactions energy: -450.861 where: short stacking energy: -197.528 Base-Backbone interact. energy: -1.423 local terms energy: -231.151328 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -612.189284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.189284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.189284 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -172.618 Base-Backbone interact. energy: 1.213 local terms energy: -201.852571 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -592.224919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.224919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224919 (E_RNA) where: Base-Base interactions energy: -379.818 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.314 local terms energy: -212.092715 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -582.934068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934068 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -176.528 Base-Backbone interact. energy: 0.348 local terms energy: -202.479495 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -54.359 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: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -562.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083584 (E_RNA) where: Base-Base interactions energy: -361.169 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.130 local terms energy: -200.784379 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -52.286 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -407.271784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.271784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.271784 (E_RNA) where: Base-Base interactions energy: -233.496 where: short stacking energy: -124.544 Base-Backbone interact. energy: -0.938 local terms energy: -172.837943 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -400.766986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.766986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.766986 (E_RNA) where: Base-Base interactions energy: -254.614 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.694 local terms energy: -145.458318 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -25.477 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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -198.604329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.604329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.604329 (E_RNA) where: Base-Base interactions energy: -82.542 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.863 local terms energy: -115.199379 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: 4.614 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: 436 Temperature: 1.300000 Total energy: -175.857666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.857666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.857666 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -38.968 Base-Backbone interact. energy: -0.135 local terms energy: -120.267625 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -163.509599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.509599 (E_RNA) where: Base-Base interactions energy: -55.161 where: short stacking energy: -51.800 Base-Backbone interact. energy: 1.653 local terms energy: -110.002184 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: 6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -693.094843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.094843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.094843 (E_RNA) where: Base-Base interactions energy: -460.201 where: short stacking energy: -200.210 Base-Backbone interact. energy: 0.198 local terms energy: -233.091067 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -629.528822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.528822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.528822 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -193.617 Base-Backbone interact. energy: -0.814 local terms energy: -209.307450 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -57.224 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.801598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801598 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -161.733 Base-Backbone interact. energy: 1.581 local terms energy: -196.661893 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -48.864 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -581.040757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040757 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -170.359 Base-Backbone interact. energy: 0.970 local terms energy: -196.996781 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -543.009411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.009411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009411 (E_RNA) where: Base-Base interactions energy: -348.885 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.558 local terms energy: -193.565822 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -405.035427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.035427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.035427 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -123.418 Base-Backbone interact. energy: 0.286 local terms energy: -173.624713 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -32.428 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -348.271259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.271259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.271259 (E_RNA) where: Base-Base interactions energy: -189.018 where: short stacking energy: -94.710 Base-Backbone interact. energy: -0.440 local terms energy: -158.812757 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -19.237 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -190.693985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.693985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.693985 (E_RNA) where: Base-Base interactions energy: -70.963 where: short stacking energy: -54.775 Base-Backbone interact. energy: 1.922 local terms energy: -121.653117 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -2.358 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -184.135271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.135271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.135271 (E_RNA) where: Base-Base interactions energy: -96.695 where: short stacking energy: -50.716 Base-Backbone interact. energy: -0.934 local terms energy: -86.505864 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -1.641 tors. eta vs tors. theta energy: 9.347 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -164.381874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.381874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.381874 (E_RNA) where: Base-Base interactions energy: -41.485 where: short stacking energy: -39.972 Base-Backbone interact. energy: -1.549 local terms energy: -121.348473 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.014 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -646.966822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.966822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.966822 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -206.857 Base-Backbone interact. energy: -0.251 local terms energy: -219.749419 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -62.912 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -658.520169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.520169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.520169 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -188.886 Base-Backbone interact. energy: -1.331 local terms energy: -208.019448 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -608.918200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.918200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918200 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -188.458 Base-Backbone interact. energy: 1.885 local terms energy: -206.959251 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -33.170 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -578.587872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.587872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.587872 (E_RNA) where: Base-Base interactions energy: -381.003 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.258 local terms energy: -197.326709 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -48.902 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: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -543.647765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.647765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647765 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.298 local terms energy: -193.687994 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -407.717520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.717520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.717520 (E_RNA) where: Base-Base interactions energy: -251.446 where: short stacking energy: -113.248 Base-Backbone interact. energy: -1.315 local terms energy: -154.957079 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -350.590495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.590495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.590495 (E_RNA) where: Base-Base interactions energy: -207.360 where: short stacking energy: -100.532 Base-Backbone interact. energy: -0.119 local terms energy: -143.111609 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -18.354 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -225.754523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.754523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.754523 (E_RNA) where: Base-Base interactions energy: -101.924 where: short stacking energy: -58.971 Base-Backbone interact. energy: -1.504 local terms energy: -122.325600 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -179.599795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.599795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.599795 (E_RNA) where: Base-Base interactions energy: -58.609 where: short stacking energy: -57.733 Base-Backbone interact. energy: 1.349 local terms energy: -122.339446 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -2.220 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -166.206254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.206254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.206254 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.200 local terms energy: -112.158479 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.059 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -644.938544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.938544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.938544 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -190.467 Base-Backbone interact. energy: -0.453 local terms energy: -227.248830 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -63.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -628.093247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.093247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.093247 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -177.595 Base-Backbone interact. energy: -1.247 local terms energy: -204.906813 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -26.755 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: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -669.330933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.330933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.330933 (E_RNA) where: Base-Base interactions energy: -448.332 where: short stacking energy: -193.048 Base-Backbone interact. energy: -1.429 local terms energy: -219.570154 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.458261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458261 (E_RNA) where: Base-Base interactions energy: -370.318 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.932 local terms energy: -202.208263 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -543.411948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411948 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -153.647 Base-Backbone interact. energy: -1.020 local terms energy: -173.977124 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -18.712 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -442.227640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.227640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.227640 (E_RNA) where: Base-Base interactions energy: -274.490 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.496 local terms energy: -167.241958 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -426.792469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.792469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.792469 (E_RNA) where: Base-Base interactions energy: -269.276 where: short stacking energy: -127.613 Base-Backbone interact. energy: -1.077 local terms energy: -156.439289 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -28.740 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -215.118686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.118686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.118686 (E_RNA) where: Base-Base interactions energy: -79.765 where: short stacking energy: -62.651 Base-Backbone interact. energy: 0.419 local terms energy: -135.772866 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.085 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -189.969058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.969058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.969058 (E_RNA) where: Base-Base interactions energy: -82.769 where: short stacking energy: -46.887 Base-Backbone interact. energy: 1.747 local terms energy: -108.946930 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -18.286 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -171.067968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.067968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.067968 (E_RNA) where: Base-Base interactions energy: -66.408 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.403 local terms energy: -104.257087 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: 8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -637.892945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.892945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.892945 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -193.954 Base-Backbone interact. energy: -2.776 local terms energy: -221.197804 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -65.755 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: 440 Temperature: 0.950000 Total energy: -622.945109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.945109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.945109 (E_RNA) where: Base-Base interactions energy: -394.336 where: short stacking energy: -189.988 Base-Backbone interact. energy: -1.099 local terms energy: -227.509468 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -660.938406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.938406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.938406 (E_RNA) where: Base-Base interactions energy: -453.575 where: short stacking energy: -186.062 Base-Backbone interact. energy: 0.667 local terms energy: -208.029791 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -602.891875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891875 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.013 local terms energy: -202.712131 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -549.301281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301281 (E_RNA) where: Base-Base interactions energy: -354.539 where: short stacking energy: -162.044 Base-Backbone interact. energy: -1.634 local terms energy: -193.127989 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.798 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -448.791892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.791892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.791892 (E_RNA) where: Base-Base interactions energy: -279.053 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.377 local terms energy: -169.362286 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -412.361973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.361973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.361973 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -140.343 Base-Backbone interact. energy: -1.073 local terms energy: -149.378867 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -198.332123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.332123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332123 (E_RNA) where: Base-Base interactions energy: -76.686 where: short stacking energy: -52.945 Base-Backbone interact. energy: -0.601 local terms energy: -121.045241 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -173.988743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.988743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.988743 (E_RNA) where: Base-Base interactions energy: -77.262 where: short stacking energy: -39.990 Base-Backbone interact. energy: -1.120 local terms energy: -95.607730 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: 7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -171.287863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.287863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.287863 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -44.038 Base-Backbone interact. energy: 0.199 local terms energy: -105.087470 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -3.731 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -634.250364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.250364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.250364 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -180.486 Base-Backbone interact. energy: -0.495 local terms energy: -225.945858 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -34.291 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: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -659.456808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.456808 (E_RNA) where: Base-Base interactions energy: -449.452 where: short stacking energy: -176.956 Base-Backbone interact. energy: -0.896 local terms energy: -209.109016 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -605.303406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303406 (E_RNA) where: Base-Base interactions energy: -393.308 where: short stacking energy: -181.397 Base-Backbone interact. energy: -0.250 local terms energy: -211.744920 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -62.078 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -602.661733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.661733 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -170.973 Base-Backbone interact. energy: 1.985 local terms energy: -207.120749 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -554.449852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.449852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449852 (E_RNA) where: Base-Base interactions energy: -349.007 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.067 local terms energy: -205.375966 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -467.591780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.591780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591780 (E_RNA) where: Base-Base interactions energy: -298.711 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.289 local terms energy: -168.592201 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -415.583279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.583279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.583279 (E_RNA) where: Base-Base interactions energy: -272.679 where: short stacking energy: -123.147 Base-Backbone interact. energy: -0.288 local terms energy: -142.616734 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -25.150 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: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -211.227893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.227893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.227893 (E_RNA) where: Base-Base interactions energy: -76.396 where: short stacking energy: -66.406 Base-Backbone interact. energy: 0.325 local terms energy: -135.156346 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -25.546 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -222.197208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197208 (E_RNA) where: Base-Base interactions energy: -102.147 where: short stacking energy: -63.798 Base-Backbone interact. energy: 0.609 local terms energy: -120.658868 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -7.427 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -178.146229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.146229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.146229 (E_RNA) where: Base-Base interactions energy: -70.268 where: short stacking energy: -64.437 Base-Backbone interact. energy: -0.312 local terms energy: -107.566267 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: 0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -680.471295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.471295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.471295 (E_RNA) where: Base-Base interactions energy: -474.456 where: short stacking energy: -195.673 Base-Backbone interact. energy: -1.838 local terms energy: -204.176775 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -55.331 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: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -639.699070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.699070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.699070 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -193.165 Base-Backbone interact. energy: -0.761 local terms energy: -228.494936 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -611.292156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.292156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.292156 (E_RNA) where: Base-Base interactions energy: -408.880 where: short stacking energy: -181.181 Base-Backbone interact. energy: -0.013 local terms energy: -202.398967 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -604.358321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358321 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -174.027 Base-Backbone interact. energy: -1.578 local terms energy: -190.974597 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -549.664187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664187 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.836 local terms energy: -185.995973 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -411.684152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.684152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.684152 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -127.844 Base-Backbone interact. energy: 0.264 local terms energy: -148.664092 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -441.719760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.719760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.719760 (E_RNA) where: Base-Base interactions energy: -256.123 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.474 local terms energy: -185.122958 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -219.936438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.936438 (E_RNA) where: Base-Base interactions energy: -91.132 where: short stacking energy: -61.773 Base-Backbone interact. energy: -0.817 local terms energy: -127.987720 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -229.473677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.473677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.473677 (E_RNA) where: Base-Base interactions energy: -110.094 where: short stacking energy: -61.317 Base-Backbone interact. energy: -0.454 local terms energy: -118.926181 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.816 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -191.813848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.813848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.813848 (E_RNA) where: Base-Base interactions energy: -76.016 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.051 local terms energy: -115.747108 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: 12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -682.906430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.906430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.906430 (E_RNA) where: Base-Base interactions energy: -469.381 where: short stacking energy: -197.292 Base-Backbone interact. energy: -2.032 local terms energy: -211.493660 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -624.170305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.170305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.170305 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -188.559 Base-Backbone interact. energy: -0.302 local terms energy: -209.869665 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -585.076027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076027 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.947 local terms energy: -205.733146 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -50.555 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -573.135653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135653 (E_RNA) where: Base-Base interactions energy: -390.107 where: short stacking energy: -157.583 Base-Backbone interact. energy: 3.492 local terms energy: -186.520139 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -546.732125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.732125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732125 (E_RNA) where: Base-Base interactions energy: -357.431 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.413 local terms energy: -188.888459 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -464.264754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.264754 (E_RNA) where: Base-Base interactions energy: -297.272 where: short stacking energy: -145.880 Base-Backbone interact. energy: -1.348 local terms energy: -165.645401 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -362.091952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091952 (E_RNA) where: Base-Base interactions energy: -224.793 where: short stacking energy: -95.667 Base-Backbone interact. energy: 0.350 local terms energy: -137.648953 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -240.199675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.199675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.199675 (E_RNA) where: Base-Base interactions energy: -105.600 where: short stacking energy: -62.805 Base-Backbone interact. energy: 0.442 local terms energy: -135.041741 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -182.926274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.926274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.926274 (E_RNA) where: Base-Base interactions energy: -65.604 where: short stacking energy: -48.947 Base-Backbone interact. energy: -1.597 local terms energy: -115.725429 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: 3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -174.264906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.264906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.264906 (E_RNA) where: Base-Base interactions energy: -42.770 where: short stacking energy: -34.946 Base-Backbone interact. energy: 1.081 local terms energy: -132.575913 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -673.638844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.638844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.638844 (E_RNA) where: Base-Base interactions energy: -458.402 where: short stacking energy: -188.267 Base-Backbone interact. energy: -0.897 local terms energy: -214.340152 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -622.289347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.289347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.289347 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -192.134 Base-Backbone interact. energy: -0.080 local terms energy: -212.322946 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -63.890 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.119715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119715 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -179.225 Base-Backbone interact. energy: -1.030 local terms energy: -211.152423 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -586.732452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732452 (E_RNA) where: Base-Base interactions energy: -380.153 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.320 local terms energy: -206.258968 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.877 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -537.309721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309721 (E_RNA) where: Base-Base interactions energy: -342.831 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.147 local terms energy: -194.332213 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -475.774645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.774645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.774645 (E_RNA) where: Base-Base interactions energy: -290.706 where: short stacking energy: -128.005 Base-Backbone interact. energy: 1.423 local terms energy: -186.491467 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -345.117412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.117412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.117412 (E_RNA) where: Base-Base interactions energy: -189.288 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.396 local terms energy: -155.433089 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -259.800476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.800476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.800476 (E_RNA) where: Base-Base interactions energy: -126.510 where: short stacking energy: -73.993 Base-Backbone interact. energy: 1.534 local terms energy: -134.824035 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.029 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -206.130338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.130338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.130338 (E_RNA) where: Base-Base interactions energy: -91.108 where: short stacking energy: -51.666 Base-Backbone interact. energy: -1.647 local terms energy: -113.375799 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.943 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -170.038710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.038710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.038710 (E_RNA) where: Base-Base interactions energy: -49.357 where: short stacking energy: -34.756 Base-Backbone interact. energy: -0.190 local terms energy: -120.491704 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.928 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -681.017958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.017958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.017958 (E_RNA) where: Base-Base interactions energy: -462.821 where: short stacking energy: -196.855 Base-Backbone interact. energy: -0.973 local terms energy: -217.223322 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -617.583089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.583089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.583089 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -188.541 Base-Backbone interact. energy: -0.623 local terms energy: -201.072647 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -56.499 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: 445 Temperature: 1.000000 Total energy: -601.558986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558986 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -182.840 Base-Backbone interact. energy: -0.608 local terms energy: -214.367135 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -56.266 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -592.388745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.388745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388745 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.508 local terms energy: -207.254206 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -514.767336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.767336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.767336 (E_RNA) where: Base-Base interactions energy: -334.216 where: short stacking energy: -161.680 Base-Backbone interact. energy: -1.140 local terms energy: -179.411166 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -26.362 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -487.685143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.685143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.685143 (E_RNA) where: Base-Base interactions energy: -296.994 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.899 local terms energy: -189.792724 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -337.507083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.507083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.507083 (E_RNA) where: Base-Base interactions energy: -179.940 where: short stacking energy: -88.165 Base-Backbone interact. energy: -0.421 local terms energy: -157.145328 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -188.278562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.278562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.278562 (E_RNA) where: Base-Base interactions energy: -51.691 where: short stacking energy: -48.064 Base-Backbone interact. energy: 0.321 local terms energy: -136.908944 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: 4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -238.028843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.028843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.028843 (E_RNA) where: Base-Base interactions energy: -108.705 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.903 local terms energy: -128.421270 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -160.207169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.207169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.207169 (E_RNA) where: Base-Base interactions energy: -53.333 where: short stacking energy: -37.860 Base-Backbone interact. energy: 2.465 local terms energy: -109.339151 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: 7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -701.012897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.012897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.012897 (E_RNA) where: Base-Base interactions energy: -472.714 where: short stacking energy: -200.810 Base-Backbone interact. energy: -1.260 local terms energy: -227.039394 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -64.719 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -621.570310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.570310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.570310 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.954 local terms energy: -204.344084 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -601.566719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.566719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566719 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -176.028 Base-Backbone interact. energy: -0.357 local terms energy: -188.925394 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -598.025666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.025666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.025666 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.009 local terms energy: -214.915506 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -29.074 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -529.137839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.137839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137839 (E_RNA) where: Base-Base interactions energy: -330.451 where: short stacking energy: -143.422 Base-Backbone interact. energy: -1.435 local terms energy: -197.252340 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -45.344 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -517.543008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543008 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -153.123 Base-Backbone interact. energy: -1.090 local terms energy: -173.133091 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -340.012368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.012368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.012368 (E_RNA) where: Base-Base interactions energy: -201.761 where: short stacking energy: -99.037 Base-Backbone interact. energy: 0.135 local terms energy: -138.386109 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -16.001 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -180.437107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.437107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.437107 (E_RNA) where: Base-Base interactions energy: -61.946 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.370 local terms energy: -118.120814 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: 6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -190.872765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.872765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.872765 (E_RNA) where: Base-Base interactions energy: -73.222 where: short stacking energy: -67.292 Base-Backbone interact. energy: 1.468 local terms energy: -119.118250 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -5.645 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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -198.000455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.000455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.000455 (E_RNA) where: Base-Base interactions energy: -79.235 where: short stacking energy: -56.164 Base-Backbone interact. energy: -0.331 local terms energy: -118.434872 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -684.897947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.897947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.897947 (E_RNA) where: Base-Base interactions energy: -470.189 where: short stacking energy: -198.450 Base-Backbone interact. energy: -0.936 local terms energy: -213.773409 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -623.548643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.548643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.548643 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -178.210 Base-Backbone interact. energy: -0.595 local terms energy: -221.570308 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -607.703385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.703385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703385 (E_RNA) where: Base-Base interactions energy: -392.293 where: short stacking energy: -165.323 Base-Backbone interact. energy: -1.282 local terms energy: -214.127835 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -578.387681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387681 (E_RNA) where: Base-Base interactions energy: -372.481 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.425 local terms energy: -205.481564 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -31.191 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -526.128048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.128048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128048 (E_RNA) where: Base-Base interactions energy: -339.502 where: short stacking energy: -159.078 Base-Backbone interact. energy: 2.799 local terms energy: -189.424624 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -27.898 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: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -513.962943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.962943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.962943 (E_RNA) where: Base-Base interactions energy: -316.772 where: short stacking energy: -144.966 Base-Backbone interact. energy: -0.182 local terms energy: -197.009101 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -44.132 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -355.253364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.253364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.253364 (E_RNA) where: Base-Base interactions energy: -204.226 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.255 local terms energy: -150.772206 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -21.654 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -185.582605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.582605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.582605 (E_RNA) where: Base-Base interactions energy: -63.201 where: short stacking energy: -51.123 Base-Backbone interact. energy: -0.460 local terms energy: -121.921881 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: 3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -184.412793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.412793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.412793 (E_RNA) where: Base-Base interactions energy: -69.589 where: short stacking energy: -42.611 Base-Backbone interact. energy: -0.519 local terms energy: -114.304660 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -172.279636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.279636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.279636 (E_RNA) where: Base-Base interactions energy: -47.565 where: short stacking energy: -40.614 Base-Backbone interact. energy: 1.673 local terms energy: -126.387675 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: 2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -682.843545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.843545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.843545 (E_RNA) where: Base-Base interactions energy: -468.098 where: short stacking energy: -196.158 Base-Backbone interact. energy: -0.544 local terms energy: -214.201621 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -63.853 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -639.776786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.776786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.776786 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -193.810 Base-Backbone interact. energy: -1.453 local terms energy: -217.407677 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -29.110 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -604.802955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.802955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802955 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.244 local terms energy: -194.390972 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -590.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818106 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -157.607 Base-Backbone interact. energy: -1.393 local terms energy: -201.547281 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.079 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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -539.279189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279189 (E_RNA) where: Base-Base interactions energy: -337.385 where: short stacking energy: -158.441 Base-Backbone interact. energy: 0.155 local terms energy: -202.049824 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -53.363 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: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -494.202039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.202039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.202039 (E_RNA) where: Base-Base interactions energy: -329.988 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.545 local terms energy: -163.669163 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -341.008619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.008619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.008619 (E_RNA) where: Base-Base interactions energy: -220.548 where: short stacking energy: -93.422 Base-Backbone interact. energy: -0.290 local terms energy: -120.170565 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -8.904 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -186.923581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.923581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.923581 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -66.336 Base-Backbone interact. energy: -1.261 local terms energy: -115.997874 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -0.245 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -189.702703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.702703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.702703 (E_RNA) where: Base-Base interactions energy: -58.444 where: short stacking energy: -58.325 Base-Backbone interact. energy: 0.656 local terms energy: -131.914405 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -169.537481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.537481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.537481 (E_RNA) where: Base-Base interactions energy: -46.009 where: short stacking energy: -43.956 Base-Backbone interact. energy: -0.802 local terms energy: -122.726298 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -684.681454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.681454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.681454 (E_RNA) where: Base-Base interactions energy: -464.436 where: short stacking energy: -200.228 Base-Backbone interact. energy: -1.310 local terms energy: -218.934969 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -627.741182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.741182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.741182 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -185.721 Base-Backbone interact. energy: -2.205 local terms energy: -222.455952 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -591.264081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264081 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -175.044 Base-Backbone interact. energy: -1.007 local terms energy: -192.403286 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -591.370953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.370953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.370953 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -183.088 Base-Backbone interact. energy: -1.567 local terms energy: -196.989234 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -538.923717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.923717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923717 (E_RNA) where: Base-Base interactions energy: -340.676 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.528 local terms energy: -197.719428 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -52.616 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -485.559336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.559336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559336 (E_RNA) where: Base-Base interactions energy: -309.309 where: short stacking energy: -144.186 Base-Backbone interact. energy: -1.573 local terms energy: -174.677556 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -337.607147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.607147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.607147 (E_RNA) where: Base-Base interactions energy: -178.552 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.351 local terms energy: -158.703614 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -241.852978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.852978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.852978 (E_RNA) where: Base-Base interactions energy: -134.401 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.654 local terms energy: -106.798134 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -200.532448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.532448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.532448 (E_RNA) where: Base-Base interactions energy: -65.915 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.718 local terms energy: -133.899854 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -6.144 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: 449 Temperature: 1.350000 Total energy: -167.026976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.026976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.026976 (E_RNA) where: Base-Base interactions energy: -45.776 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.785 local terms energy: -120.465771 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: 15.477 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -667.338579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.338579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.338579 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -189.862 Base-Backbone interact. energy: -1.305 local terms energy: -216.821954 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -59.389 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -618.333719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.333719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.333719 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.745 local terms energy: -215.580249 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -607.611587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.611587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.611587 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -185.451 Base-Backbone interact. energy: 0.840 local terms energy: -190.306370 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -21.494 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: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -588.287729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287729 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -178.378 Base-Backbone interact. energy: 0.520 local terms energy: -201.923645 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -501.504669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.504669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.504669 (E_RNA) where: Base-Base interactions energy: -322.713 where: short stacking energy: -131.513 Base-Backbone interact. energy: -1.606 local terms energy: -177.185095 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -536.049412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.049412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.049412 (E_RNA) where: Base-Base interactions energy: -337.280 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.523 local terms energy: -198.246324 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -347.860219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.860219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.860219 (E_RNA) where: Base-Base interactions energy: -193.414 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.324 local terms energy: -154.121743 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -209.431127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.431127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.431127 (E_RNA) where: Base-Base interactions energy: -88.110 where: short stacking energy: -60.023 Base-Backbone interact. energy: -1.400 local terms energy: -119.921041 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -187.231338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.231338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.231338 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -51.652 Base-Backbone interact. energy: 0.784 local terms energy: -124.676595 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -16.993 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: 450 Temperature: 1.350000 Total energy: -179.742552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.742552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.742552 (E_RNA) where: Base-Base interactions energy: -53.719 where: short stacking energy: -40.821 Base-Backbone interact. energy: 1.900 local terms energy: -127.923306 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -678.358549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.358549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.358549 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -196.992 Base-Backbone interact. energy: -0.049 local terms energy: -231.843317 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.928496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928496 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -181.123 Base-Backbone interact. energy: 1.040 local terms energy: -215.110373 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -33.333 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -595.107033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.107033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107033 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.371 local terms energy: -213.049106 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -54.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -602.655886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.655886 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.379 local terms energy: -219.006814 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -526.029903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.029903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.029903 (E_RNA) where: Base-Base interactions energy: -344.698 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.388 local terms energy: -180.943629 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -46.229 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -517.990880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.990880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.990880 (E_RNA) where: Base-Base interactions energy: -332.486 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.463 local terms energy: -185.041707 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -46.521 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -331.947287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.947287 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -86.333 Base-Backbone interact. energy: 0.676 local terms energy: -163.508020 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -16.428 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -219.051065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.051065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.051065 (E_RNA) where: Base-Base interactions energy: -75.073 where: short stacking energy: -72.709 Base-Backbone interact. energy: -0.108 local terms energy: -143.870280 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -187.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.805897 (E_RNA) where: Base-Base interactions energy: -64.732 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.592 local terms energy: -122.481410 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: 7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -158.425661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.425661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.425661 (E_RNA) where: Base-Base interactions energy: -49.143 where: short stacking energy: -48.187 Base-Backbone interact. energy: 0.255 local terms energy: -109.537370 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: 4.957 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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -672.122238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.122238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.122238 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -199.946 Base-Backbone interact. energy: -1.115 local terms energy: -222.033453 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -26.184 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -627.009224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.009224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.009224 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -189.410 Base-Backbone interact. energy: -2.278 local terms energy: -222.563735 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -602.957441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957441 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -159.217 Base-Backbone interact. energy: -1.330 local terms energy: -210.403616 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -24.496 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -587.504748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504748 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -182.293 Base-Backbone interact. energy: -0.463 local terms energy: -207.589743 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -62.312 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -543.379240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.379240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379240 (E_RNA) where: Base-Base interactions energy: -351.957 where: short stacking energy: -153.348 Base-Backbone interact. energy: 0.606 local terms energy: -192.027981 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -43.877 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -494.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619323 (E_RNA) where: Base-Base interactions energy: -302.625 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.782 local terms energy: -191.211733 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -335.405787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.405787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.405787 (E_RNA) where: Base-Base interactions energy: -187.641 where: short stacking energy: -94.998 Base-Backbone interact. energy: -1.645 local terms energy: -146.119529 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -216.849642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.849642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.849642 (E_RNA) where: Base-Base interactions energy: -85.748 where: short stacking energy: -78.474 Base-Backbone interact. energy: 2.167 local terms energy: -133.269529 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -3.172 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -165.521130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.521130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.521130 (E_RNA) where: Base-Base interactions energy: -64.193 where: short stacking energy: -42.263 Base-Backbone interact. energy: -0.331 local terms energy: -100.996668 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: 0.037 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -171.208862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.208862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.208862 (E_RNA) where: Base-Base interactions energy: -61.507 where: short stacking energy: -61.507 Base-Backbone interact. energy: 1.299 local terms energy: -111.000194 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: 1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -683.057619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.057619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.057619 (E_RNA) where: Base-Base interactions energy: -464.956 where: short stacking energy: -197.597 Base-Backbone interact. energy: -0.815 local terms energy: -217.286892 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -622.563306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.563306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.563306 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -175.163 Base-Backbone interact. energy: -3.031 local terms energy: -214.030181 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -28.936 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -615.248670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.248670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.248670 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.308 local terms energy: -204.049857 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -574.207202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207202 (E_RNA) where: Base-Base interactions energy: -364.982 where: short stacking energy: -159.881 Base-Backbone interact. energy: -1.232 local terms energy: -207.992796 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -55.021 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -550.020190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020190 (E_RNA) where: Base-Base interactions energy: -346.847 where: short stacking energy: -154.356 Base-Backbone interact. energy: 0.254 local terms energy: -203.427469 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -53.931 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -510.496995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.496995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.496995 (E_RNA) where: Base-Base interactions energy: -346.411 where: short stacking energy: -139.611 Base-Backbone interact. energy: 0.110 local terms energy: -164.196035 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -339.107089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.107089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.107089 (E_RNA) where: Base-Base interactions energy: -190.863 where: short stacking energy: -104.613 Base-Backbone interact. energy: 0.309 local terms energy: -148.553234 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -194.247282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.247282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.247282 (E_RNA) where: Base-Base interactions energy: -76.573 where: short stacking energy: -51.627 Base-Backbone interact. energy: -0.531 local terms energy: -117.143158 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -190.679551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.679551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.679551 (E_RNA) where: Base-Base interactions energy: -63.597 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.480 local terms energy: -126.602474 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: 10.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -171.951776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.951776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.951776 (E_RNA) where: Base-Base interactions energy: -55.052 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.554 local terms energy: -116.345694 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.626 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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -683.245225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.245225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.245225 (E_RNA) where: Base-Base interactions energy: -457.559 where: short stacking energy: -179.117 Base-Backbone interact. energy: -1.761 local terms energy: -223.925716 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -623.421648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.421648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.421648 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -191.260 Base-Backbone interact. energy: -0.119 local terms energy: -212.066347 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -617.498564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.498564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.498564 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -188.536 Base-Backbone interact. energy: 1.682 local terms energy: -204.746919 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -24.643 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -576.572381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572381 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.664 local terms energy: -189.431557 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -550.955548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955548 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -147.457 Base-Backbone interact. energy: -1.193 local terms energy: -192.358908 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -546.746820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746820 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.091 local terms energy: -188.459568 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -346.813845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.813845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.813845 (E_RNA) where: Base-Base interactions energy: -211.091 where: short stacking energy: -114.080 Base-Backbone interact. energy: 1.154 local terms energy: -136.876827 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -179.279441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.279441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.279441 (E_RNA) where: Base-Base interactions energy: -78.815 where: short stacking energy: -66.861 Base-Backbone interact. energy: 1.698 local terms energy: -102.162293 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -178.968807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.968807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.968807 (E_RNA) where: Base-Base interactions energy: -64.897 where: short stacking energy: -35.862 Base-Backbone interact. energy: -0.575 local terms energy: -113.497111 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: 6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -163.493017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.493017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.493017 (E_RNA) where: Base-Base interactions energy: -39.253 where: short stacking energy: -38.820 Base-Backbone interact. energy: -1.712 local terms energy: -122.528534 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -673.735704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.735704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.735704 (E_RNA) where: Base-Base interactions energy: -455.264 where: short stacking energy: -189.704 Base-Backbone interact. energy: -0.220 local terms energy: -218.250766 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -664.165357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.165357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.165357 (E_RNA) where: Base-Base interactions energy: -446.464 where: short stacking energy: -199.636 Base-Backbone interact. energy: -1.643 local terms energy: -216.058409 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -63.224 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -610.592538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.592538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.592538 (E_RNA) where: Base-Base interactions energy: -403.069 where: short stacking energy: -186.509 Base-Backbone interact. energy: -0.103 local terms energy: -207.420245 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -584.095498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095498 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -172.835 Base-Backbone interact. energy: -1.106 local terms energy: -182.311254 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.021 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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -550.746168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746168 (E_RNA) where: Base-Base interactions energy: -354.423 where: short stacking energy: -156.487 Base-Backbone interact. energy: -3.054 local terms energy: -193.269465 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -520.300373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.300373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.300373 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -154.975 Base-Backbone interact. energy: 0.462 local terms energy: -175.941532 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -50.110 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -359.508662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508662 (E_RNA) where: Base-Base interactions energy: -205.446 where: short stacking energy: -100.685 Base-Backbone interact. energy: -1.154 local terms energy: -152.908721 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -22.708 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -185.944231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.944231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.944231 (E_RNA) where: Base-Base interactions energy: -68.633 where: short stacking energy: -64.373 Base-Backbone interact. energy: -0.479 local terms energy: -116.831705 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -183.428680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.428680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.428680 (E_RNA) where: Base-Base interactions energy: -64.917 where: short stacking energy: -57.180 Base-Backbone interact. energy: -0.504 local terms energy: -118.007663 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.489 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -174.125711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.125711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.125711 (E_RNA) where: Base-Base interactions energy: -65.545 where: short stacking energy: -61.556 Base-Backbone interact. energy: 3.264 local terms energy: -111.845376 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: 9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -680.569809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.569809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.569809 (E_RNA) where: Base-Base interactions energy: -465.893 where: short stacking energy: -196.118 Base-Backbone interact. energy: -1.148 local terms energy: -213.529001 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -31.966 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: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -649.218673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.218673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.218673 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -190.161 Base-Backbone interact. energy: -0.112 local terms energy: -205.243881 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -56.655 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -617.549905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.549905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.549905 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -175.460 Base-Backbone interact. energy: -1.029 local terms energy: -204.938520 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -27.951 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -598.361838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361838 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.636 local terms energy: -193.352461 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.184 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -550.118646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.118646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.118646 (E_RNA) where: Base-Base interactions energy: -339.348 where: short stacking energy: -163.195 Base-Backbone interact. energy: -1.673 local terms energy: -209.097394 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -540.188858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.188858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.188858 (E_RNA) where: Base-Base interactions energy: -354.387 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.779 local terms energy: -185.022813 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -346.931785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.931785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.931785 (E_RNA) where: Base-Base interactions energy: -190.262 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.271 local terms energy: -156.398151 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -207.637042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.637042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.637042 (E_RNA) where: Base-Base interactions energy: -90.007 where: short stacking energy: -61.990 Base-Backbone interact. energy: 0.941 local terms energy: -118.570486 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -14.089 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: 456 Temperature: 1.300000 Total energy: -188.592008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.592008 (E_RNA) where: Base-Base interactions energy: -84.105 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.781 local terms energy: -103.706090 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.576 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -174.973293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.973293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.973293 (E_RNA) where: Base-Base interactions energy: -45.525 where: short stacking energy: -42.311 Base-Backbone interact. energy: -0.497 local terms energy: -128.951677 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -689.206778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.206778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.206778 (E_RNA) where: Base-Base interactions energy: -463.935 where: short stacking energy: -191.149 Base-Backbone interact. energy: -0.730 local terms energy: -224.541242 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -637.662013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.662013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.662013 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.711 local terms energy: -206.618809 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -620.443704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.443704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.443704 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.179 local terms energy: -224.165577 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -559.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.599340 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -161.889 Base-Backbone interact. energy: -1.054 local terms energy: -200.267951 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.934 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: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -578.375141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.375141 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -171.894 Base-Backbone interact. energy: 2.130 local terms energy: -174.807439 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -519.852109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.852109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.852109 (E_RNA) where: Base-Base interactions energy: -351.405 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.392 local terms energy: -168.054897 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -24.328 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: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -343.883914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.883914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.883914 (E_RNA) where: Base-Base interactions energy: -175.617 where: short stacking energy: -90.437 Base-Backbone interact. energy: -1.810 local terms energy: -166.457472 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -27.582 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -231.738335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.738335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.738335 (E_RNA) where: Base-Base interactions energy: -96.310 where: short stacking energy: -60.977 Base-Backbone interact. energy: -0.858 local terms energy: -134.570169 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -9.884 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: 457 Temperature: 1.300000 Total energy: -183.646786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.646786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.646786 (E_RNA) where: Base-Base interactions energy: -67.511 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.508 local terms energy: -115.628236 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -181.453202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.453202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.453202 (E_RNA) where: Base-Base interactions energy: -61.231 where: short stacking energy: -60.298 Base-Backbone interact. energy: -0.274 local terms energy: -119.948521 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.480 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -677.766957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.766957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.766957 (E_RNA) where: Base-Base interactions energy: -467.311 where: short stacking energy: -183.174 Base-Backbone interact. energy: -1.368 local terms energy: -209.087472 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -648.083549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.083549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.083549 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -177.254 Base-Backbone interact. energy: -1.549 local terms energy: -208.852798 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -615.266480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.266480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.266480 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -180.052 Base-Backbone interact. energy: -0.357 local terms energy: -222.060511 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -578.999975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999975 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.293 local terms energy: -205.401707 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -60.135 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -575.791840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791840 (E_RNA) where: Base-Base interactions energy: -382.465 where: short stacking energy: -170.488 Base-Backbone interact. energy: -1.637 local terms energy: -191.689979 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -516.126819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126819 (E_RNA) where: Base-Base interactions energy: -332.549 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.181 local terms energy: -183.396497 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -40.228 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -340.905753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.905753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.905753 (E_RNA) where: Base-Base interactions energy: -188.297 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.514 local terms energy: -152.094695 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -20.552 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: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -198.166110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.166110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.166110 (E_RNA) where: Base-Base interactions energy: -69.734 where: short stacking energy: -39.275 Base-Backbone interact. energy: 1.215 local terms energy: -129.646918 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -214.115011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.115011 (E_RNA) where: Base-Base interactions energy: -90.545 where: short stacking energy: -52.939 Base-Backbone interact. energy: -0.528 local terms energy: -123.041790 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -176.045128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.045128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.045128 (E_RNA) where: Base-Base interactions energy: -65.570 where: short stacking energy: -55.533 Base-Backbone interact. energy: 1.646 local terms energy: -112.120394 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: 7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -676.259139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.259139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.259139 (E_RNA) where: Base-Base interactions energy: -450.813 where: short stacking energy: -192.242 Base-Backbone interact. energy: -2.153 local terms energy: -223.293421 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -623.855080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.855080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.855080 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -192.540 Base-Backbone interact. energy: -0.067 local terms energy: -218.127654 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -61.270 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -644.281690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.281690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.281690 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -176.005 Base-Backbone interact. energy: -0.750 local terms energy: -209.079797 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -59.403 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -551.662168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662168 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.984 local terms energy: -179.725920 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -44.237 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -543.032535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.032535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032535 (E_RNA) where: Base-Base interactions energy: -350.791 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.896 local terms energy: -191.345233 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -30.966 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -463.217392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.217392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.217392 (E_RNA) where: Base-Base interactions energy: -309.780 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.201 local terms energy: -153.236741 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -32.279 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -329.841805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.841805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841805 (E_RNA) where: Base-Base interactions energy: -186.720 where: short stacking energy: -77.874 Base-Backbone interact. energy: -0.447 local terms energy: -142.675092 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -12.447 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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -236.218891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.218891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.218891 (E_RNA) where: Base-Base interactions energy: -112.103 where: short stacking energy: -60.947 Base-Backbone interact. energy: -0.438 local terms energy: -123.677504 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -175.239603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.239603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.239603 (E_RNA) where: Base-Base interactions energy: -64.499 where: short stacking energy: -55.180 Base-Backbone interact. energy: 0.348 local terms energy: -111.088540 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: 7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -163.513377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.513377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.513377 (E_RNA) where: Base-Base interactions energy: -48.343 where: short stacking energy: -48.121 Base-Backbone interact. energy: -0.718 local terms energy: -114.452527 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: 2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -667.328254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.328254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.328254 (E_RNA) where: Base-Base interactions energy: -452.530 where: short stacking energy: -191.441 Base-Backbone interact. energy: -1.053 local terms energy: -213.745174 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -634.258623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.258623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.258623 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -193.420 Base-Backbone interact. energy: -0.881 local terms energy: -221.339125 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -62.929 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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -652.523452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.523452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.523452 (E_RNA) where: Base-Base interactions energy: -449.822 where: short stacking energy: -190.424 Base-Backbone interact. energy: -0.904 local terms energy: -201.796658 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -582.812395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.812395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812395 (E_RNA) where: Base-Base interactions energy: -391.112 where: short stacking energy: -164.538 Base-Backbone interact. energy: 0.338 local terms energy: -192.038376 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -558.514183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514183 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.207 local terms energy: -201.036858 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -485.172905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.172905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.172905 (E_RNA) where: Base-Base interactions energy: -319.417 where: short stacking energy: -132.142 Base-Backbone interact. energy: 3.265 local terms energy: -169.020992 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -352.409389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.409389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.409389 (E_RNA) where: Base-Base interactions energy: -191.661 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.316 local terms energy: -160.431719 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -194.443110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.443110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.443110 (E_RNA) where: Base-Base interactions energy: -60.263 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.171 local terms energy: -134.009472 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -175.655698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.655698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.655698 (E_RNA) where: Base-Base interactions energy: -70.960 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.748 local terms energy: -103.948258 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -159.511283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.511283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.511283 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -49.070 Base-Backbone interact. energy: 0.761 local terms energy: -111.201791 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: 2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -692.494210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.494210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.494210 (E_RNA) where: Base-Base interactions energy: -461.705 where: short stacking energy: -199.853 Base-Backbone interact. energy: -1.495 local terms energy: -229.293626 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -650.008748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.008748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.008748 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -185.353 Base-Backbone interact. energy: 1.929 local terms energy: -216.307343 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -58.681 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: 461 Temperature: 1.000000 Total energy: -598.352513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352513 (E_RNA) where: Base-Base interactions energy: -378.423 where: short stacking energy: -179.825 Base-Backbone interact. energy: 0.375 local terms energy: -220.304203 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -608.116307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.116307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116307 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -193.882 Base-Backbone interact. energy: -0.556 local terms energy: -202.680126 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -60.787 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -564.003452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003452 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.418 local terms energy: -192.536088 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -507.663193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.663193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.663193 (E_RNA) where: Base-Base interactions energy: -330.824 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.650 local terms energy: -176.188525 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -48.709 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -385.434163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.434163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.434163 (E_RNA) where: Base-Base interactions energy: -220.789 where: short stacking energy: -117.749 Base-Backbone interact. energy: -0.935 local terms energy: -163.709631 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -36.971 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -204.707071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.707071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.707071 (E_RNA) where: Base-Base interactions energy: -63.223 where: short stacking energy: -59.046 Base-Backbone interact. energy: -0.876 local terms energy: -140.608202 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -192.086433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.086433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.086433 (E_RNA) where: Base-Base interactions energy: -85.960 where: short stacking energy: -64.134 Base-Backbone interact. energy: 1.850 local terms energy: -107.975777 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -178.072412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.072412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.072412 (E_RNA) where: Base-Base interactions energy: -86.014 where: short stacking energy: -40.768 Base-Backbone interact. energy: 1.394 local terms energy: -93.452407 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -673.385950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.385950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.385950 (E_RNA) where: Base-Base interactions energy: -454.964 where: short stacking energy: -200.543 Base-Backbone interact. energy: -0.304 local terms energy: -218.117589 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -63.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -659.156456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.156456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.156456 (E_RNA) where: Base-Base interactions energy: -446.668 where: short stacking energy: -184.115 Base-Backbone interact. energy: -0.548 local terms energy: -211.940366 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -606.426901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426901 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.482 local terms energy: -201.514813 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -53.703 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: 462 Temperature: 1.050000 Total energy: -572.051951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051951 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.216 local terms energy: -199.330643 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -555.835233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835233 (E_RNA) where: Base-Base interactions energy: -364.656 where: short stacking energy: -176.061 Base-Backbone interact. energy: -0.369 local terms energy: -190.810404 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -25.454 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -538.102979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.102979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102979 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.748 local terms energy: -184.904324 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -47.382 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -373.416854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.416854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.416854 (E_RNA) where: Base-Base interactions energy: -215.672 where: short stacking energy: -97.581 Base-Backbone interact. energy: -1.087 local terms energy: -156.657435 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -22.986 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -207.245383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.245383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.245383 (E_RNA) where: Base-Base interactions energy: -81.994 where: short stacking energy: -69.637 Base-Backbone interact. energy: -0.516 local terms energy: -124.735357 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -15.882 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: 462 Temperature: 1.300000 Total energy: -191.633547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.633547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.633547 (E_RNA) where: Base-Base interactions energy: -78.654 where: short stacking energy: -45.821 Base-Backbone interact. energy: -1.545 local terms energy: -111.434961 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: 7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -163.485206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.485206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.485206 (E_RNA) where: Base-Base interactions energy: -65.170 where: short stacking energy: -56.052 Base-Backbone interact. energy: -0.135 local terms energy: -98.179415 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: 9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -667.563945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.563945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.563945 (E_RNA) where: Base-Base interactions energy: -462.652 where: short stacking energy: -194.180 Base-Backbone interact. energy: -1.208 local terms energy: -203.704226 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -656.693883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.693883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.693883 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -188.926 Base-Backbone interact. energy: -1.334 local terms energy: -216.866896 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -614.221275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.221275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.221275 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -180.820 Base-Backbone interact. energy: -0.717 local terms energy: -212.419206 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -57.508 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -571.447890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447890 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.277 local terms energy: -191.991271 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -585.544193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544193 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -185.171 Base-Backbone interact. energy: -0.739 local terms energy: -208.908201 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -61.320 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -542.799776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.799776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799776 (E_RNA) where: Base-Base interactions energy: -359.047 where: short stacking energy: -143.792 Base-Backbone interact. energy: -2.341 local terms energy: -181.412044 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -373.017711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.017711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.017711 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.043 local terms energy: -146.142191 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -189.146499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.146499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.146499 (E_RNA) where: Base-Base interactions energy: -67.322 where: short stacking energy: -66.740 Base-Backbone interact. energy: 1.210 local terms energy: -123.035307 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -180.402198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.402198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.402198 (E_RNA) where: Base-Base interactions energy: -56.201 where: short stacking energy: -48.073 Base-Backbone interact. energy: -0.265 local terms energy: -123.936447 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: 3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -167.574929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.574929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.574929 (E_RNA) where: Base-Base interactions energy: -71.394 where: short stacking energy: -56.245 Base-Backbone interact. energy: 0.151 local terms energy: -96.332839 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: 6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -665.525372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.525372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.525372 (E_RNA) where: Base-Base interactions energy: -450.345 where: short stacking energy: -184.226 Base-Backbone interact. energy: -0.386 local terms energy: -214.795047 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -665.030173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.030173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.030173 (E_RNA) where: Base-Base interactions energy: -456.344 where: short stacking energy: -192.819 Base-Backbone interact. energy: -2.332 local terms energy: -206.354371 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -628.385789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.385789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.385789 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -188.089 Base-Backbone interact. energy: 0.130 local terms energy: -209.741437 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -58.765 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -584.036367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.036367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036367 (E_RNA) where: Base-Base interactions energy: -390.126 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.910 local terms energy: -192.999811 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -563.372250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.372250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372250 (E_RNA) where: Base-Base interactions energy: -374.118 where: short stacking energy: -160.538 Base-Backbone interact. energy: -1.010 local terms energy: -188.244202 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -44.524 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: 464 Temperature: 1.150000 Total energy: -514.703468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.703468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.703468 (E_RNA) where: Base-Base interactions energy: -328.394 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.088 local terms energy: -186.220834 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -50.223 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -395.834555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.834555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.834555 (E_RNA) where: Base-Base interactions energy: -236.999 where: short stacking energy: -120.551 Base-Backbone interact. energy: -1.473 local terms energy: -157.362100 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -31.913 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: 464 Temperature: 1.250000 Total energy: -190.858950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.858950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.858950 (E_RNA) where: Base-Base interactions energy: -79.987 where: short stacking energy: -72.617 Base-Backbone interact. energy: -1.203 local terms energy: -109.669241 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -184.779446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.779446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.779446 (E_RNA) where: Base-Base interactions energy: -82.762 where: short stacking energy: -57.209 Base-Backbone interact. energy: -1.170 local terms energy: -100.847521 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -164.178998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.178998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.178998 (E_RNA) where: Base-Base interactions energy: -53.746 where: short stacking energy: -42.501 Base-Backbone interact. energy: -1.174 local terms energy: -109.258682 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: 7.330 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -661.171322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.171322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.171322 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -186.535 Base-Backbone interact. energy: -1.363 local terms energy: -227.862728 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -662.972553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.972553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.972553 (E_RNA) where: Base-Base interactions energy: -453.631 where: short stacking energy: -197.822 Base-Backbone interact. energy: -1.166 local terms energy: -208.175757 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -61.084 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -639.352038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.352038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.352038 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.374 local terms energy: -221.178218 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -564.182727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.182727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182727 (E_RNA) where: Base-Base interactions energy: -368.786 where: short stacking energy: -174.285 Base-Backbone interact. energy: -1.079 local terms energy: -194.317354 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -538.283522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.283522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.283522 (E_RNA) where: Base-Base interactions energy: -342.352 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.172 local terms energy: -195.758866 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -495.031662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.031662 (E_RNA) where: Base-Base interactions energy: -309.689 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.524 local terms energy: -184.819387 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -37.787 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -399.919340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.919340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.919340 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.829 local terms energy: -162.471505 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -185.439820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.439820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.439820 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -44.131 Base-Backbone interact. energy: 0.260 local terms energy: -137.456189 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -174.938141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.938141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.938141 (E_RNA) where: Base-Base interactions energy: -71.514 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.479 local terms energy: -102.945379 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: 14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -175.208357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.208357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.208357 (E_RNA) where: Base-Base interactions energy: -54.369 where: short stacking energy: -47.237 Base-Backbone interact. energy: -0.734 local terms energy: -120.105595 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -670.499576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.499576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.499576 (E_RNA) where: Base-Base interactions energy: -452.148 where: short stacking energy: -193.352 Base-Backbone interact. energy: -0.825 local terms energy: -217.527063 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -646.878405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.878405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.878405 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -183.744 Base-Backbone interact. energy: -2.734 local terms energy: -211.316314 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -612.527309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.527309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.527309 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -181.095 Base-Backbone interact. energy: -0.171 local terms energy: -216.338576 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -573.612756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612756 (E_RNA) where: Base-Base interactions energy: -374.853 where: short stacking energy: -164.780 Base-Backbone interact. energy: -1.596 local terms energy: -197.163430 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.020 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -532.975489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.975489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.975489 (E_RNA) where: Base-Base interactions energy: -349.349 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.073 local terms energy: -183.553600 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -502.421249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421249 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.451 local terms energy: -191.823623 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -25.667 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -390.677604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.677604 (E_RNA) where: Base-Base interactions energy: -235.352 where: short stacking energy: -118.652 Base-Backbone interact. energy: -1.767 local terms energy: -153.557836 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -198.937618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.937618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.937618 (E_RNA) where: Base-Base interactions energy: -72.161 where: short stacking energy: -67.672 Base-Backbone interact. energy: 0.774 local terms energy: -127.550605 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -168.708589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.708589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.708589 (E_RNA) where: Base-Base interactions energy: -62.194 where: short stacking energy: -56.203 Base-Backbone interact. energy: 0.668 local terms energy: -107.182724 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -169.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.589977 (E_RNA) where: Base-Base interactions energy: -50.655 where: short stacking energy: -44.570 Base-Backbone interact. energy: 1.686 local terms energy: -120.620237 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: 11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -675.900805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.900805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.900805 (E_RNA) where: Base-Base interactions energy: -452.933 where: short stacking energy: -193.021 Base-Backbone interact. energy: -1.581 local terms energy: -221.387248 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -657.734138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.734138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.734138 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -182.189 Base-Backbone interact. energy: -1.029 local terms energy: -213.977369 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -626.886373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.886373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.886373 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -193.004 Base-Backbone interact. energy: -1.056 local terms energy: -207.584771 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -547.611903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611903 (E_RNA) where: Base-Base interactions energy: -361.718 where: short stacking energy: -170.677 Base-Backbone interact. energy: -1.454 local terms energy: -184.439871 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -560.304220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.304220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304220 (E_RNA) where: Base-Base interactions energy: -371.130 where: short stacking energy: -150.151 Base-Backbone interact. energy: -2.020 local terms energy: -187.153842 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -44.072 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -511.929588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.929588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929588 (E_RNA) where: Base-Base interactions energy: -330.096 where: short stacking energy: -156.752 Base-Backbone interact. energy: 0.385 local terms energy: -182.218856 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.990 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -425.165613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.165613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.165613 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -131.074 Base-Backbone interact. energy: -1.514 local terms energy: -157.770224 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -220.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.719608 (E_RNA) where: Base-Base interactions energy: -86.200 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.133 local terms energy: -134.386547 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.163 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: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -180.863765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.863765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.863765 (E_RNA) where: Base-Base interactions energy: -56.541 where: short stacking energy: -48.893 Base-Backbone interact. energy: 1.292 local terms energy: -125.614910 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: 0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -182.250191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.250191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.250191 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -35.897 Base-Backbone interact. energy: -0.863 local terms energy: -117.771033 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: 6.931 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: 468 Temperature: 0.900000 Total energy: -680.433575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.433575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.433575 (E_RNA) where: Base-Base interactions energy: -473.429 where: short stacking energy: -197.286 Base-Backbone interact. energy: -1.148 local terms energy: -205.856697 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -63.455 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -660.525492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.525492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.525492 (E_RNA) where: Base-Base interactions energy: -447.719 where: short stacking energy: -191.588 Base-Backbone interact. energy: 0.226 local terms energy: -213.032034 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -34.043 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -616.798731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.798731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.798731 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -177.700 Base-Backbone interact. energy: -0.819 local terms energy: -201.034507 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -35.061 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -573.779958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779958 (E_RNA) where: Base-Base interactions energy: -368.179 where: short stacking energy: -165.110 Base-Backbone interact. energy: 0.655 local terms energy: -206.256355 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -547.222537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.222537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.222537 (E_RNA) where: Base-Base interactions energy: -371.049 where: short stacking energy: -156.118 Base-Backbone interact. energy: 0.703 local terms energy: -176.877005 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -21.448 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: 468 Temperature: 1.150000 Total energy: -460.540824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.540824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.540824 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.988 local terms energy: -191.814141 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -42.921 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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -396.599010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.599010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.599010 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.006 local terms energy: -164.978407 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -192.268148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.268148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.268148 (E_RNA) where: Base-Base interactions energy: -67.980 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.587 local terms energy: -123.700938 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -165.248432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.248432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.248432 (E_RNA) where: Base-Base interactions energy: -60.888 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.607 local terms energy: -103.753591 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: 7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -157.547899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.547899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.547899 (E_RNA) where: Base-Base interactions energy: -40.227 where: short stacking energy: -33.306 Base-Backbone interact. energy: -1.233 local terms energy: -116.087772 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -679.902992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.902992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.902992 (E_RNA) where: Base-Base interactions energy: -460.427 where: short stacking energy: -188.612 Base-Backbone interact. energy: -0.237 local terms energy: -219.238523 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -665.306675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.306675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.306675 (E_RNA) where: Base-Base interactions energy: -449.439 where: short stacking energy: -187.426 Base-Backbone interact. energy: -2.948 local terms energy: -212.919899 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -57.723 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: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -612.960699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.960699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.960699 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -179.299 Base-Backbone interact. energy: -0.478 local terms energy: -221.057065 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -558.218878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.218878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218878 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.937 local terms energy: -205.302051 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -59.026 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -565.228467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.228467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.228467 (E_RNA) where: Base-Base interactions energy: -380.439 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.771 local terms energy: -184.018203 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -436.161241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.161241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.161241 (E_RNA) where: Base-Base interactions energy: -274.608 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.322 local terms energy: -161.231059 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -392.874683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.874683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.874683 (E_RNA) where: Base-Base interactions energy: -240.074 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.710 local terms energy: -152.091044 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -198.825559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.825559 (E_RNA) where: Base-Base interactions energy: -75.948 where: short stacking energy: -50.256 Base-Backbone interact. energy: 0.334 local terms energy: -123.211878 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -180.828668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.828668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.828668 (E_RNA) where: Base-Base interactions energy: -65.450 where: short stacking energy: -44.889 Base-Backbone interact. energy: 0.721 local terms energy: -116.099805 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: 3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -172.017703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.017703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.017703 (E_RNA) where: Base-Base interactions energy: -61.890 where: short stacking energy: -50.771 Base-Backbone interact. energy: 1.443 local terms energy: -111.571637 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -664.877913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.877913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.877913 (E_RNA) where: Base-Base interactions energy: -443.087 where: short stacking energy: -187.569 Base-Backbone interact. energy: -1.093 local terms energy: -220.697297 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -670.805718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.805718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.805718 (E_RNA) where: Base-Base interactions energy: -445.730 where: short stacking energy: -182.121 Base-Backbone interact. energy: -1.275 local terms energy: -223.801159 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -628.103066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.103066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.103066 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -181.285 Base-Backbone interact. energy: -1.097 local terms energy: -216.230732 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -54.881 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: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -544.336496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.336496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.336496 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -159.876 Base-Backbone interact. energy: 0.537 local terms energy: -184.099840 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -554.034316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.034316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034316 (E_RNA) where: Base-Base interactions energy: -356.258 where: short stacking energy: -159.693 Base-Backbone interact. energy: -1.565 local terms energy: -196.211106 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -448.353393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.353393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353393 (E_RNA) where: Base-Base interactions energy: -277.241 where: short stacking energy: -131.563 Base-Backbone interact. energy: 0.384 local terms energy: -171.496317 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -42.240 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: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -403.563737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.563737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.563737 (E_RNA) where: Base-Base interactions energy: -248.659 where: short stacking energy: -112.139 Base-Backbone interact. energy: -1.075 local terms energy: -153.829072 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -21.899 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -200.961099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.961099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.961099 (E_RNA) where: Base-Base interactions energy: -73.466 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.971 local terms energy: -126.523349 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -208.932729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.932729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.932729 (E_RNA) where: Base-Base interactions energy: -59.694 where: short stacking energy: -50.710 Base-Backbone interact. energy: -0.187 local terms energy: -149.051686 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -161.646661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.646661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.646661 (E_RNA) where: Base-Base interactions energy: -51.182 where: short stacking energy: -36.625 Base-Backbone interact. energy: -0.846 local terms energy: -109.619188 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: 8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -676.403414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.403414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.403414 (E_RNA) where: Base-Base interactions energy: -455.289 where: short stacking energy: -189.953 Base-Backbone interact. energy: 0.710 local terms energy: -221.824819 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -58.873 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: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -670.697629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.697629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.697629 (E_RNA) where: Base-Base interactions energy: -448.248 where: short stacking energy: -191.001 Base-Backbone interact. energy: -0.872 local terms energy: -221.577383 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -601.670271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670271 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -169.667 Base-Backbone interact. energy: 0.511 local terms energy: -196.378006 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -545.771967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.771967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771967 (E_RNA) where: Base-Base interactions energy: -356.639 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.263 local terms energy: -188.870818 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -522.918244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.918244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.918244 (E_RNA) where: Base-Base interactions energy: -341.297 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.433 local terms energy: -181.188150 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -44.825 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: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -462.523828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.523828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.523828 (E_RNA) where: Base-Base interactions energy: -280.563 where: short stacking energy: -127.638 Base-Backbone interact. energy: -1.367 local terms energy: -180.594188 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -404.485863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.485863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.485863 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.134 local terms energy: -163.876146 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -196.287868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.287868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.287868 (E_RNA) where: Base-Base interactions energy: -92.398 where: short stacking energy: -65.298 Base-Backbone interact. energy: 0.855 local terms energy: -104.744400 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -164.777392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.777392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.777392 (E_RNA) where: Base-Base interactions energy: -56.328 where: short stacking energy: -35.473 Base-Backbone interact. energy: -1.103 local terms energy: -107.345765 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: 12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -174.051303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.051303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.051303 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -34.394 Base-Backbone interact. energy: 0.640 local terms energy: -127.503027 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -688.857373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.857373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.857373 (E_RNA) where: Base-Base interactions energy: -465.491 where: short stacking energy: -206.401 Base-Backbone interact. energy: -0.828 local terms energy: -222.537400 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -32.507 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -670.747434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.747434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.747434 (E_RNA) where: Base-Base interactions energy: -453.810 where: short stacking energy: -183.479 Base-Backbone interact. energy: -1.543 local terms energy: -215.394566 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -57.824 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -595.681739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681739 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -182.532 Base-Backbone interact. energy: 0.091 local terms energy: -193.397912 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -54.842 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -553.779683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779683 (E_RNA) where: Base-Base interactions energy: -355.106 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.519 local terms energy: -198.155036 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -514.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.173981 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.510 local terms energy: -192.286159 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -48.769 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -465.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.453602 (E_RNA) where: Base-Base interactions energy: -282.121 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.884 local terms energy: -182.448241 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -371.602288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.602288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.602288 (E_RNA) where: Base-Base interactions energy: -229.085 where: short stacking energy: -112.852 Base-Backbone interact. energy: -1.051 local terms energy: -141.465780 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -26.725 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: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -194.980959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.980959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.980959 (E_RNA) where: Base-Base interactions energy: -79.177 where: short stacking energy: -58.090 Base-Backbone interact. energy: -0.254 local terms energy: -115.550913 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: 6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -211.269694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.269694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.269694 (E_RNA) where: Base-Base interactions energy: -79.760 where: short stacking energy: -60.248 Base-Backbone interact. energy: -1.341 local terms energy: -130.168471 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -11.143 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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -158.451152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.451152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.451152 (E_RNA) where: Base-Base interactions energy: -42.051 where: short stacking energy: -28.672 Base-Backbone interact. energy: -1.169 local terms energy: -115.230604 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: 12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -681.662564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.662564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.662564 (E_RNA) where: Base-Base interactions energy: -470.300 where: short stacking energy: -196.923 Base-Backbone interact. energy: 1.074 local terms energy: -212.437181 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -648.396092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.396092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.396092 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -188.554 Base-Backbone interact. energy: -0.923 local terms energy: -213.824779 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -622.584989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.584989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.584989 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -172.743 Base-Backbone interact. energy: 0.308 local terms energy: -217.539724 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -56.143 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: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -548.194631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194631 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.763 local terms energy: -195.748298 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -535.641550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.641550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641550 (E_RNA) where: Base-Base interactions energy: -334.772 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.416 local terms energy: -200.454148 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -29.488 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -409.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.210431 (E_RNA) where: Base-Base interactions energy: -262.941 where: short stacking energy: -112.248 Base-Backbone interact. energy: 1.151 local terms energy: -147.420707 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -443.214552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.214552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.214552 (E_RNA) where: Base-Base interactions energy: -267.308 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.249 local terms energy: -175.657868 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.617 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -207.071403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.071403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.071403 (E_RNA) where: Base-Base interactions energy: -76.748 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.870 local terms energy: -129.453182 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -221.588932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.588932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.588932 (E_RNA) where: Base-Base interactions energy: -103.164 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.081 local terms energy: -118.344801 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -4.755 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -154.826913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.826913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.826913 (E_RNA) where: Base-Base interactions energy: -45.387 where: short stacking energy: -36.770 Base-Backbone interact. energy: 0.772 local terms energy: -110.211824 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: 10.684 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: 474 Temperature: 0.900000 Total energy: -680.513612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.513612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.513612 (E_RNA) where: Base-Base interactions energy: -467.158 where: short stacking energy: -188.540 Base-Backbone interact. energy: -2.308 local terms energy: -211.047838 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -61.728 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: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -647.732181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.732181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.732181 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -177.136 Base-Backbone interact. energy: -0.813 local terms energy: -219.190350 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -59.728 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -610.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.469158 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -182.445 Base-Backbone interact. energy: -0.819 local terms energy: -199.793704 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -541.929036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.929036 (E_RNA) where: Base-Base interactions energy: -347.039 where: short stacking energy: -159.081 Base-Backbone interact. energy: 0.733 local terms energy: -195.623223 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -538.573168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.573168 (E_RNA) where: Base-Base interactions energy: -356.548 where: short stacking energy: -164.446 Base-Backbone interact. energy: 1.937 local terms energy: -183.961756 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -434.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.089986 (E_RNA) where: Base-Base interactions energy: -259.775 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.441 local terms energy: -173.874797 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -31.850 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -401.612787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.612787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.612787 (E_RNA) where: Base-Base interactions energy: -254.943 where: short stacking energy: -119.370 Base-Backbone interact. energy: 0.122 local terms energy: -146.792486 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -29.709 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -195.860982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.860982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.860982 (E_RNA) where: Base-Base interactions energy: -72.245 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.947 local terms energy: -122.669498 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -13.628 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -243.215487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.215487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.215487 (E_RNA) where: Base-Base interactions energy: -123.002 where: short stacking energy: -86.881 Base-Backbone interact. energy: 1.900 local terms energy: -122.112822 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -175.867782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.867782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.867782 (E_RNA) where: Base-Base interactions energy: -44.839 where: short stacking energy: -44.808 Base-Backbone interact. energy: -0.559 local terms energy: -130.469729 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -672.585811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.585811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.585811 (E_RNA) where: Base-Base interactions energy: -455.770 where: short stacking energy: -193.967 Base-Backbone interact. energy: -1.464 local terms energy: -215.352244 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -32.839 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -648.756625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.756625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.756625 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -184.801 Base-Backbone interact. energy: 0.323 local terms energy: -220.048376 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -612.796241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.796241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796241 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -181.337 Base-Backbone interact. energy: 1.226 local terms energy: -213.174154 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -537.592994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592994 (E_RNA) where: Base-Base interactions energy: -333.580 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.106 local terms energy: -203.907482 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -536.544221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544221 (E_RNA) where: Base-Base interactions energy: -341.029 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.584 local terms energy: -194.931661 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -54.322 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -423.505918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.505918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.505918 (E_RNA) where: Base-Base interactions energy: -255.887 where: short stacking energy: -118.631 Base-Backbone interact. energy: 1.209 local terms energy: -168.828230 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -418.309423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.309423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.309423 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -109.132 Base-Backbone interact. energy: -1.328 local terms energy: -169.561780 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -197.220687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.220687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.220687 (E_RNA) where: Base-Base interactions energy: -79.559 where: short stacking energy: -48.251 Base-Backbone interact. energy: 1.130 local terms energy: -118.791973 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: 0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -185.362183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.362183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.362183 (E_RNA) where: Base-Base interactions energy: -77.248 where: short stacking energy: -50.963 Base-Backbone interact. energy: -1.386 local terms energy: -106.728666 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -175.581951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.581951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.581951 (E_RNA) where: Base-Base interactions energy: -55.169 where: short stacking energy: -42.021 Base-Backbone interact. energy: -0.695 local terms energy: -119.717666 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.680 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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -681.071900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.071900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.071900 (E_RNA) where: Base-Base interactions energy: -460.220 where: short stacking energy: -185.924 Base-Backbone interact. energy: -1.105 local terms energy: -219.747144 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -661.109364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.109364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.109364 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -192.154 Base-Backbone interact. energy: -0.004 local terms energy: -212.085232 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -61.970 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -605.808586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808586 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.322 local terms energy: -204.661783 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -25.284 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: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -534.512901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512901 (E_RNA) where: Base-Base interactions energy: -336.215 where: short stacking energy: -166.673 Base-Backbone interact. energy: -1.228 local terms energy: -197.069799 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -54.039 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -521.798123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.798123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798123 (E_RNA) where: Base-Base interactions energy: -338.637 where: short stacking energy: -164.970 Base-Backbone interact. energy: 0.536 local terms energy: -183.697032 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -415.187628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.187628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.187628 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -113.187 Base-Backbone interact. energy: -2.927 local terms energy: -163.458349 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -369.791667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.791667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.791667 (E_RNA) where: Base-Base interactions energy: -225.343 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.505 local terms energy: -143.943408 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -20.767 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -198.177776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.177776 (E_RNA) where: Base-Base interactions energy: -63.215 where: short stacking energy: -58.163 Base-Backbone interact. energy: -0.583 local terms energy: -134.379673 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -182.801854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.801854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.801854 (E_RNA) where: Base-Base interactions energy: -49.340 where: short stacking energy: -45.776 Base-Backbone interact. energy: 0.422 local terms energy: -133.883004 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -152.941679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.941679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.941679 (E_RNA) where: Base-Base interactions energy: -44.711 where: short stacking energy: -36.320 Base-Backbone interact. energy: -2.440 local terms energy: -105.790074 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: 11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -668.357012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.357012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.357012 (E_RNA) where: Base-Base interactions energy: -457.045 where: short stacking energy: -192.180 Base-Backbone interact. energy: -0.588 local terms energy: -210.724378 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -657.847555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.847555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.847555 (E_RNA) where: Base-Base interactions energy: -448.128 where: short stacking energy: -182.504 Base-Backbone interact. energy: -0.604 local terms energy: -209.116060 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -59.237 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: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -596.438750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438750 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.919 local terms energy: -200.152155 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -543.331588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.331588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331588 (E_RNA) where: Base-Base interactions energy: -349.739 where: short stacking energy: -162.096 Base-Backbone interact. energy: 1.157 local terms energy: -194.750206 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -499.948298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.948298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.948298 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -137.580 Base-Backbone interact. energy: -0.198 local terms energy: -186.035183 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -416.620212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.620212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.620212 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.307 local terms energy: -179.119827 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -37.102 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -399.041776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.041776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.041776 (E_RNA) where: Base-Base interactions energy: -239.291 where: short stacking energy: -104.708 Base-Backbone interact. energy: 3.273 local terms energy: -163.023684 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -32.282 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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -192.768526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.768526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.768526 (E_RNA) where: Base-Base interactions energy: -62.787 where: short stacking energy: -50.782 Base-Backbone interact. energy: 0.479 local terms energy: -130.460343 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -184.775217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.775217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.775217 (E_RNA) where: Base-Base interactions energy: -70.606 where: short stacking energy: -46.623 Base-Backbone interact. energy: -1.588 local terms energy: -112.581183 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -179.612393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.612393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.612393 (E_RNA) where: Base-Base interactions energy: -70.030 where: short stacking energy: -53.995 Base-Backbone interact. energy: 0.631 local terms energy: -110.213026 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -667.401011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.401011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.401011 (E_RNA) where: Base-Base interactions energy: -448.207 where: short stacking energy: -189.131 Base-Backbone interact. energy: -2.372 local terms energy: -216.822073 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -654.063214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.063214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.063214 (E_RNA) where: Base-Base interactions energy: -450.539 where: short stacking energy: -183.702 Base-Backbone interact. energy: 1.054 local terms energy: -204.577772 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -577.807534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807534 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -170.069 Base-Backbone interact. energy: -1.199 local terms energy: -200.615273 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -53.326 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: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -575.700571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700571 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -167.564 Base-Backbone interact. energy: 1.639 local terms energy: -201.040016 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -538.277456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277456 (E_RNA) where: Base-Base interactions energy: -347.384 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.339 local terms energy: -190.554782 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.673 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -450.235497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.235497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.235497 (E_RNA) where: Base-Base interactions energy: -266.859 where: short stacking energy: -130.843 Base-Backbone interact. energy: 0.457 local terms energy: -183.833103 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -378.295953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.295953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.295953 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -102.866 Base-Backbone interact. energy: 1.813 local terms energy: -162.924755 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -219.367104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.367104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.367104 (E_RNA) where: Base-Base interactions energy: -98.254 where: short stacking energy: -53.289 Base-Backbone interact. energy: -3.252 local terms energy: -117.861623 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: 0.918 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -199.546504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.546504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.546504 (E_RNA) where: Base-Base interactions energy: -74.482 where: short stacking energy: -64.122 Base-Backbone interact. energy: -1.355 local terms energy: -123.708945 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -174.266152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.266152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.266152 (E_RNA) where: Base-Base interactions energy: -65.403 where: short stacking energy: -63.812 Base-Backbone interact. energy: -0.264 local terms energy: -108.599634 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -673.701989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.701989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.701989 (E_RNA) where: Base-Base interactions energy: -447.066 where: short stacking energy: -192.266 Base-Backbone interact. energy: -2.169 local terms energy: -224.467166 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -644.041247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.041247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.041247 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -179.375 Base-Backbone interact. energy: -2.182 local terms energy: -205.199349 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -26.832 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -559.127880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.127880 (E_RNA) where: Base-Base interactions energy: -367.559 where: short stacking energy: -178.339 Base-Backbone interact. energy: -0.651 local terms energy: -190.918106 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -556.161082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161082 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.666 local terms energy: -201.462590 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -48.203 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: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -544.783173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783173 (E_RNA) where: Base-Base interactions energy: -359.416 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.510 local terms energy: -184.857615 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -52.543 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -476.926576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.926576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926576 (E_RNA) where: Base-Base interactions energy: -309.396 where: short stacking energy: -144.511 Base-Backbone interact. energy: -1.108 local terms energy: -166.422691 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -355.751121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.751121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.751121 (E_RNA) where: Base-Base interactions energy: -215.283 where: short stacking energy: -99.146 Base-Backbone interact. energy: -1.455 local terms energy: -139.013093 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -16.522 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -223.346369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.346369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.346369 (E_RNA) where: Base-Base interactions energy: -97.808 where: short stacking energy: -65.049 Base-Backbone interact. energy: -0.632 local terms energy: -124.906278 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -11.209 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: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -183.252943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.252943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.252943 (E_RNA) where: Base-Base interactions energy: -52.488 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.868 local terms energy: -129.896788 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -167.883911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.883911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.883911 (E_RNA) where: Base-Base interactions energy: -54.918 where: short stacking energy: -48.331 Base-Backbone interact. energy: -0.959 local terms energy: -112.007277 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: 10.851 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -679.904677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.904677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.904677 (E_RNA) where: Base-Base interactions energy: -453.587 where: short stacking energy: -199.577 Base-Backbone interact. energy: -0.900 local terms energy: -225.417074 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -62.601 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -660.655692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.655692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.655692 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -189.555 Base-Backbone interact. energy: -4.244 local terms energy: -211.000026 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -27.738 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: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -557.223370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223370 (E_RNA) where: Base-Base interactions energy: -361.383 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.638 local terms energy: -195.202294 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -51.519 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -572.669555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.669555 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.147 local terms energy: -201.684334 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -50.227 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -558.248318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248318 (E_RNA) where: Base-Base interactions energy: -358.943 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.708 local terms energy: -198.597744 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -454.729027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.729027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.729027 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -132.724 Base-Backbone interact. energy: 0.095 local terms energy: -179.327227 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -35.757 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -365.932761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.932761 (E_RNA) where: Base-Base interactions energy: -199.999 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.337 local terms energy: -165.596720 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -29.235 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -196.769907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.769907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.769907 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.213 local terms energy: -126.488187 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -183.828589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.828589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.828589 (E_RNA) where: Base-Base interactions energy: -63.777 where: short stacking energy: -48.153 Base-Backbone interact. energy: -0.782 local terms energy: -119.269691 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -0.293 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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -171.031800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.031800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.031800 (E_RNA) where: Base-Base interactions energy: -70.663 where: short stacking energy: -42.633 Base-Backbone interact. energy: 4.168 local terms energy: -104.537004 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -677.143723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.143723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.143723 (E_RNA) where: Base-Base interactions energy: -452.680 where: short stacking energy: -190.025 Base-Backbone interact. energy: -1.098 local terms energy: -223.365777 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -648.657888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.657888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.657888 (E_RNA) where: Base-Base interactions energy: -443.851 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.823 local terms energy: -203.984512 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -48.109 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: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -589.671499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671499 (E_RNA) where: Base-Base interactions energy: -365.424 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.914 local terms energy: -223.332912 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -62.339 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: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -550.942882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942882 (E_RNA) where: Base-Base interactions energy: -345.963 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.785 local terms energy: -204.195168 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -50.496 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -575.324545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.324545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324545 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -165.844 Base-Backbone interact. energy: -1.145 local terms energy: -192.606212 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -48.532 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: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -463.892165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.892165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.892165 (E_RNA) where: Base-Base interactions energy: -297.129 where: short stacking energy: -134.017 Base-Backbone interact. energy: -0.951 local terms energy: -165.812283 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -323.844304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.844304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.844304 (E_RNA) where: Base-Base interactions energy: -173.643 where: short stacking energy: -92.249 Base-Backbone interact. energy: 1.871 local terms energy: -152.072017 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -19.294 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -206.574953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.574953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.574953 (E_RNA) where: Base-Base interactions energy: -93.805 where: short stacking energy: -60.980 Base-Backbone interact. energy: 1.635 local terms energy: -114.405272 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -193.811445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.811445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.811445 (E_RNA) where: Base-Base interactions energy: -60.864 where: short stacking energy: -52.855 Base-Backbone interact. energy: -0.980 local terms energy: -131.967180 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -10.886 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -193.278360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.278360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.278360 (E_RNA) where: Base-Base interactions energy: -75.711 where: short stacking energy: -38.786 Base-Backbone interact. energy: -0.205 local terms energy: -117.362348 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -676.274750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.274750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.274750 (E_RNA) where: Base-Base interactions energy: -446.692 where: short stacking energy: -195.533 Base-Backbone interact. energy: -1.089 local terms energy: -228.493757 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -646.745593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.745593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.745593 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -188.300 Base-Backbone interact. energy: 0.910 local terms energy: -205.369883 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -58.898 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -559.263048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.263048 (E_RNA) where: Base-Base interactions energy: -354.612 where: short stacking energy: -165.068 Base-Backbone interact. energy: -1.745 local terms energy: -202.906159 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -569.943908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943908 (E_RNA) where: Base-Base interactions energy: -354.669 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.390 local terms energy: -214.884820 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -567.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756677 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.825 local terms energy: -179.605074 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -56.844 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -457.840581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.840581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.840581 (E_RNA) where: Base-Base interactions energy: -284.534 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.002 local terms energy: -173.305177 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -36.279 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: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -327.304793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.304793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.304793 (E_RNA) where: Base-Base interactions energy: -183.738 where: short stacking energy: -84.906 Base-Backbone interact. energy: -1.439 local terms energy: -142.128047 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -6.509 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: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -195.499983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.499983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.499983 (E_RNA) where: Base-Base interactions energy: -87.293 where: short stacking energy: -41.414 Base-Backbone interact. energy: 1.193 local terms energy: -109.400571 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: 12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -197.910368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.910368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.910368 (E_RNA) where: Base-Base interactions energy: -88.030 where: short stacking energy: -52.389 Base-Backbone interact. energy: -2.453 local terms energy: -107.427425 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -24.484 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: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -165.508891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.508891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.508891 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -52.495 Base-Backbone interact. energy: 0.602 local terms energy: -97.700410 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: 6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -678.575634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.575634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.575634 (E_RNA) where: Base-Base interactions energy: -451.640 where: short stacking energy: -204.461 Base-Backbone interact. energy: -1.294 local terms energy: -225.642139 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -62.162 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -637.624126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.624126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.624126 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -171.836 Base-Backbone interact. energy: -1.071 local terms energy: -200.474934 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -552.337419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.337419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.337419 (E_RNA) where: Base-Base interactions energy: -343.922 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.411 local terms energy: -208.004272 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -52.099 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -572.786910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786910 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.319 local terms energy: -199.320080 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -536.506739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506739 (E_RNA) where: Base-Base interactions energy: -326.327 where: short stacking energy: -155.509 Base-Backbone interact. energy: 0.083 local terms energy: -210.262347 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -34.461 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -456.724769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.724769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724769 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.685 local terms energy: -181.531456 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -318.863295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.863295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.863295 (E_RNA) where: Base-Base interactions energy: -163.233 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.886 local terms energy: -154.744844 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -208.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.488515 (E_RNA) where: Base-Base interactions energy: -81.165 where: short stacking energy: -47.621 Base-Backbone interact. energy: -1.536 local terms energy: -125.787037 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: 8.723 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: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -176.751576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.751576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.751576 (E_RNA) where: Base-Base interactions energy: -48.345 where: short stacking energy: -35.985 Base-Backbone interact. energy: -1.740 local terms energy: -126.666237 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -22.330 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: 483 Temperature: 1.350000 Total energy: -167.951177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.951177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.951177 (E_RNA) where: Base-Base interactions energy: -58.527 where: short stacking energy: -37.895 Base-Backbone interact. energy: 1.202 local terms energy: -110.626838 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: 9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -671.862851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.862851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.862851 (E_RNA) where: Base-Base interactions energy: -451.945 where: short stacking energy: -205.015 Base-Backbone interact. energy: -0.806 local terms energy: -219.112391 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -661.364152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.364152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.364152 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -181.870 Base-Backbone interact. energy: -1.899 local terms energy: -213.225515 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -602.348717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348717 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -183.128 Base-Backbone interact. energy: 0.015 local terms energy: -192.579214 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -52.931 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: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -531.732265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.732265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732265 (E_RNA) where: Base-Base interactions energy: -332.876 where: short stacking energy: -161.214 Base-Backbone interact. energy: 0.540 local terms energy: -199.396793 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -48.194 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -527.439462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439462 (E_RNA) where: Base-Base interactions energy: -327.598 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.793 local terms energy: -199.048741 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -447.384680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.384680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.384680 (E_RNA) where: Base-Base interactions energy: -267.594 where: short stacking energy: -132.652 Base-Backbone interact. energy: -2.045 local terms energy: -177.745659 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -32.592 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -349.609602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.609602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.609602 (E_RNA) where: Base-Base interactions energy: -209.419 where: short stacking energy: -102.866 Base-Backbone interact. energy: -0.451 local terms energy: -139.739509 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -206.775000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.775000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.775000 (E_RNA) where: Base-Base interactions energy: -75.364 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.349 local terms energy: -131.062593 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -187.840146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.840146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.840146 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.716 local terms energy: -120.546905 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: 4.133 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -162.455367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.455367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.455367 (E_RNA) where: Base-Base interactions energy: -43.208 where: short stacking energy: -43.208 Base-Backbone interact. energy: 0.253 local terms energy: -119.500741 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: 6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -674.089992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.089992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.089992 (E_RNA) where: Base-Base interactions energy: -448.138 where: short stacking energy: -197.469 Base-Backbone interact. energy: -0.122 local terms energy: -225.830389 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -617.403578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.403578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.403578 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.478 local terms energy: -213.583189 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -635.701432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.701432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.701432 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -189.305 Base-Backbone interact. energy: 1.881 local terms energy: -207.170151 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -34.579 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -525.973386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.973386 (E_RNA) where: Base-Base interactions energy: -337.159 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.844 local terms energy: -187.970601 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -507.308781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.308781 (E_RNA) where: Base-Base interactions energy: -308.397 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.809 local terms energy: -198.102373 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -412.941413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.941413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.941413 (E_RNA) where: Base-Base interactions energy: -262.770 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.311 local terms energy: -149.860561 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -2.198 tors. eta vs tors. theta energy: -41.162 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: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -339.956293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.956293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.956293 (E_RNA) where: Base-Base interactions energy: -186.610 where: short stacking energy: -85.213 Base-Backbone interact. energy: 0.826 local terms energy: -154.171508 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -206.396100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.396100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.396100 (E_RNA) where: Base-Base interactions energy: -92.049 where: short stacking energy: -61.082 Base-Backbone interact. energy: -0.452 local terms energy: -113.895307 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -194.994034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.994034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.994034 (E_RNA) where: Base-Base interactions energy: -73.613 where: short stacking energy: -47.694 Base-Backbone interact. energy: 0.748 local terms energy: -122.128820 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -177.264904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.264904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.264904 (E_RNA) where: Base-Base interactions energy: -53.082 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.533 local terms energy: -123.649358 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: 9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -683.916349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.916349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.916349 (E_RNA) where: Base-Base interactions energy: -472.749 where: short stacking energy: -201.665 Base-Backbone interact. energy: -0.958 local terms energy: -210.208792 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -635.396947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.396947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.396947 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -188.980 Base-Backbone interact. energy: -1.244 local terms energy: -206.339511 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -626.950867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.950867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.950867 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.516 local terms energy: -213.871189 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -59.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -538.812030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.812030 (E_RNA) where: Base-Base interactions energy: -341.857 where: short stacking energy: -156.937 Base-Backbone interact. energy: -1.036 local terms energy: -195.918840 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -498.117821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.117821 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -157.601 Base-Backbone interact. energy: 2.068 local terms energy: -183.943153 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -410.311110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.311110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.311110 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -100.411 Base-Backbone interact. energy: 1.326 local terms energy: -158.046164 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -25.847 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: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -337.160054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.160054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.160054 (E_RNA) where: Base-Base interactions energy: -187.469 where: short stacking energy: -94.689 Base-Backbone interact. energy: 1.281 local terms energy: -150.972438 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -19.891 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: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -258.959009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.959009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.959009 (E_RNA) where: Base-Base interactions energy: -125.351 where: short stacking energy: -73.746 Base-Backbone interact. energy: -0.851 local terms energy: -132.756430 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -171.568998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.568998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.568998 (E_RNA) where: Base-Base interactions energy: -58.323 where: short stacking energy: -45.788 Base-Backbone interact. energy: -0.726 local terms energy: -112.519961 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -167.485855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.485855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.485855 (E_RNA) where: Base-Base interactions energy: -54.996 where: short stacking energy: -54.027 Base-Backbone interact. energy: -1.164 local terms energy: -111.325474 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -688.753870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.753870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.753870 (E_RNA) where: Base-Base interactions energy: -468.562 where: short stacking energy: -206.377 Base-Backbone interact. energy: -0.266 local terms energy: -219.926361 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -64.133 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -636.308620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.308620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.308620 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -180.380 Base-Backbone interact. energy: -0.254 local terms energy: -203.118373 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -32.776 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -603.886399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886399 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -181.125 Base-Backbone interact. energy: -0.206 local terms energy: -191.366460 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -57.472 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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -517.645962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.645962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645962 (E_RNA) where: Base-Base interactions energy: -324.644 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.441 local terms energy: -192.561428 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -530.182161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.182161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182161 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.930 local terms energy: -192.902043 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -357.307440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.307440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.307440 (E_RNA) where: Base-Base interactions energy: -204.873 where: short stacking energy: -99.201 Base-Backbone interact. energy: -0.214 local terms energy: -152.220244 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -326.245674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.245674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.245674 (E_RNA) where: Base-Base interactions energy: -187.155 where: short stacking energy: -94.253 Base-Backbone interact. energy: 0.780 local terms energy: -139.871298 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -204.689749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.689749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.689749 (E_RNA) where: Base-Base interactions energy: -74.755 where: short stacking energy: -38.059 Base-Backbone interact. energy: -0.585 local terms energy: -129.349788 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -198.281957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.281957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.281957 (E_RNA) where: Base-Base interactions energy: -68.832 where: short stacking energy: -51.422 Base-Backbone interact. energy: -0.383 local terms energy: -129.066951 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -171.501392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.501392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.501392 (E_RNA) where: Base-Base interactions energy: -57.575 where: short stacking energy: -53.864 Base-Backbone interact. energy: 1.949 local terms energy: -115.875470 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: 8.172 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: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -676.299683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.299683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.299683 (E_RNA) where: Base-Base interactions energy: -466.197 where: short stacking energy: -202.670 Base-Backbone interact. energy: -0.648 local terms energy: -209.455445 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -652.521959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.521959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.521959 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -199.253 Base-Backbone interact. energy: 1.372 local terms energy: -217.450814 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -65.611 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: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -604.016916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.016916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.016916 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -182.869 Base-Backbone interact. energy: 1.729 local terms energy: -191.139982 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -528.412058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.412058 (E_RNA) where: Base-Base interactions energy: -334.649 where: short stacking energy: -150.961 Base-Backbone interact. energy: -1.763 local terms energy: -191.999817 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -506.958132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.958132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.958132 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -142.054 Base-Backbone interact. energy: -1.426 local terms energy: -169.182329 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -386.644634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.644634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.644634 (E_RNA) where: Base-Base interactions energy: -229.033 where: short stacking energy: -112.950 Base-Backbone interact. energy: 0.321 local terms energy: -157.931724 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -354.204069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.204069 (E_RNA) where: Base-Base interactions energy: -203.443 where: short stacking energy: -108.119 Base-Backbone interact. energy: -2.920 local terms energy: -147.841723 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -23.070 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: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -204.562195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.562195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.562195 (E_RNA) where: Base-Base interactions energy: -77.701 where: short stacking energy: -40.694 Base-Backbone interact. energy: -1.142 local terms energy: -125.718386 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -14.825 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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -185.433697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.433697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.433697 (E_RNA) where: Base-Base interactions energy: -56.124 where: short stacking energy: -46.031 Base-Backbone interact. energy: -0.513 local terms energy: -128.796922 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -165.909696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.909696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.909696 (E_RNA) where: Base-Base interactions energy: -56.115 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.441 local terms energy: -109.353980 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -691.008531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.008531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.008531 (E_RNA) where: Base-Base interactions energy: -461.792 where: short stacking energy: -207.211 Base-Backbone interact. energy: -1.247 local terms energy: -227.969613 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -63.029 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -643.123218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.123218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.123218 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -185.971 Base-Backbone interact. energy: -0.291 local terms energy: -218.182455 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -593.938913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.938913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.938913 (E_RNA) where: Base-Base interactions energy: -383.827 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.471 local terms energy: -209.641096 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -52.799 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -516.467600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.467600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.467600 (E_RNA) where: Base-Base interactions energy: -332.046 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.658 local terms energy: -183.764125 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -523.243443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.243443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.243443 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -152.670 Base-Backbone interact. energy: -1.637 local terms energy: -166.627941 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -388.183634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.183634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.183634 (E_RNA) where: Base-Base interactions energy: -226.968 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.294 local terms energy: -160.921625 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -28.550 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -325.864247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.864247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.864247 (E_RNA) where: Base-Base interactions energy: -188.590 where: short stacking energy: -101.252 Base-Backbone interact. energy: 1.904 local terms energy: -139.177669 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -22.045 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: 489 Temperature: 1.250000 Total energy: -183.686313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.686313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.686313 (E_RNA) where: Base-Base interactions energy: -51.449 where: short stacking energy: -50.153 Base-Backbone interact. energy: -0.853 local terms energy: -131.384197 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -171.597865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.597865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.597865 (E_RNA) where: Base-Base interactions energy: -47.830 where: short stacking energy: -40.233 Base-Backbone interact. energy: 0.262 local terms energy: -124.029670 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -174.431111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.431111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.431111 (E_RNA) where: Base-Base interactions energy: -60.511 where: short stacking energy: -39.412 Base-Backbone interact. energy: 0.430 local terms energy: -114.350430 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: 7.042 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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -661.474401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.474401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.474401 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -186.559 Base-Backbone interact. energy: -2.184 local terms energy: -220.580842 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -660.537465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.537465 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -194.906 Base-Backbone interact. energy: -1.312 local terms energy: -213.857948 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -64.657 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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -607.635731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.635731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635731 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -172.031 Base-Backbone interact. energy: -1.294 local terms energy: -200.347689 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.286 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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -533.540904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.540904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.540904 (E_RNA) where: Base-Base interactions energy: -334.471 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.542 local terms energy: -198.527035 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -52.180 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: 490 Temperature: 1.100000 Total energy: -531.445437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445437 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.713 local terms energy: -195.116921 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.720 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -411.017653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.017653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.017653 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.565 local terms energy: -175.931234 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -317.318064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.318064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.318064 (E_RNA) where: Base-Base interactions energy: -171.940 where: short stacking energy: -92.169 Base-Backbone interact. energy: -2.398 local terms energy: -142.980053 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -176.074591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.074591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.074591 (E_RNA) where: Base-Base interactions energy: -51.959 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.698 local terms energy: -123.417930 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: 7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -189.093757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.093757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.093757 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.924 local terms energy: -118.574140 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -171.019164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.019164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.019164 (E_RNA) where: Base-Base interactions energy: -71.832 where: short stacking energy: -50.002 Base-Backbone interact. energy: 1.152 local terms energy: -100.339196 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: 9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/CASC15_2_HuR_new-00e77c7c_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -668.593745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.593745 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -192.821 Base-Backbone interact. energy: -1.477 local terms energy: -220.588953 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -669.069415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.069415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.069415 (E_RNA) where: Base-Base interactions energy: -467.947 where: short stacking energy: -197.561 Base-Backbone interact. energy: -1.063 local terms energy: -200.058623 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -60.933 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: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -611.159371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.159371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.159371 (E_RNA) where: Base-Base interactions energy: -407.687 where: short stacking energy: -177.045 Base-Backbone interact. energy: -0.575 local terms energy: -202.897414 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -517.653140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.653140 (E_RNA) where: Base-Base interactions energy: -329.347 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.061 local terms energy: -188.245607 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -534.003309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.003309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003309 (E_RNA) where: Base-Base interactions energy: -334.540 where: short stacking energy: -146.177 Base-Backbone interact. energy: -1.211 local terms energy: -198.252266 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.905 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -408.371063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.371063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.371063 (E_RNA) where: Base-Base interactions energy: -246.378 where: short stacking energy: -128.156 Base-Backbone interact. energy: 3.804 local terms energy: -165.797759 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -391.725169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.725169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.725169 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.089 local terms energy: -152.031642 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -29.549 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: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -195.994277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.994277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.994277 (E_RNA) where: Base-Base interactions energy: -81.675 where: short stacking energy: -56.174 Base-Backbone interact. energy: 0.118 local terms energy: -114.437824 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -194.496317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.496317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.496317 (E_RNA) where: Base-Base interactions energy: -79.318 where: short stacking energy: -56.124 Base-Backbone interact. energy: -3.201 local terms energy: -111.978041 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -24.502 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -187.996227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.996227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.996227 (E_RNA) where: Base-Base interactions energy: -62.053 where: short stacking energy: -59.254 Base-Backbone interact. energy: -1.484 local terms energy: -124.459521 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: 6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -658.314772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.314772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.314772 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -186.236 Base-Backbone interact. energy: -0.729 local terms energy: -211.770908 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -63.900 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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -643.046555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.046555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.046555 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.636 local terms energy: -200.362467 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -52.209 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -616.119524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.119524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.119524 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -182.951 Base-Backbone interact. energy: -1.000 local terms energy: -200.590534 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -514.426646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.426646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.426646 (E_RNA) where: Base-Base interactions energy: -334.789 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.036 local terms energy: -179.601430 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -543.631241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631241 (E_RNA) where: Base-Base interactions energy: -347.825 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.761 local terms energy: -195.045205 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -365.539101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.539101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539101 (E_RNA) where: Base-Base interactions energy: -218.290 where: short stacking energy: -107.524 Base-Backbone interact. energy: -1.408 local terms energy: -145.841055 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -348.811128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.811128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.811128 (E_RNA) where: Base-Base interactions energy: -213.173 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.190 local terms energy: -135.448253 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -228.610445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.610445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.610445 (E_RNA) where: Base-Base interactions energy: -96.701 where: short stacking energy: -77.022 Base-Backbone interact. energy: -0.381 local terms energy: -131.528282 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.618 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: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -183.412120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.412120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.412120 (E_RNA) where: Base-Base interactions energy: -62.792 where: short stacking energy: -50.633 Base-Backbone interact. energy: 1.246 local terms energy: -121.866657 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -156.042649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.042649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.042649 (E_RNA) where: Base-Base interactions energy: -45.502 where: short stacking energy: -38.604 Base-Backbone interact. energy: 1.553 local terms energy: -112.093435 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: 13.398 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)